4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one

C27H29ClN2O2 — CID 15055881

IUPAC4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H29ClN2O2/c28-23-13-11-22(12-14-23)27(25-9-4-5-17-29-25)32-24-15-19-30(20-16-24)18-6-10-26(31)21-7-2-1-3-8-21/h1-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2
InChIKeyYZKFXQIJCFGFHM-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.97
Rot. Bonds9

About 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one

4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one (PubChem CID 15055881) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
PubChem CID15055881
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H29ClN2O2/c28-23-13-11-22(12-14-23)27(25-9-4-5-17-29-25)32-24-15-19-30(20-16-24)18-6-10-26(31)21-7-2-1-3-8-21/h1-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2
InChIKeyYZKFXQIJCFGFHM-UHFFFAOYSA-N
XLogP5.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one with MolForge

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Related Compounds

bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
CID 158854553
calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)
CID 162623673
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate
CID 42636349
[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
CID 73294151
benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 169434389
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
4-benzhydryloxy-1-methylpiperidine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 175299851
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one (CID 15055881) is 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one is O=C(CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one?
The InChIKey is YZKFXQIJCFGFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c28-23-13-11-22(12-14-23)27(25-9-4-5-17-29-25)32-24-15-19-30(20-16-24)18-6-10-26(31)21-7-2-1-3-8-21/h1-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2.
What are the key properties of 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one?
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one has a molecular weight of 448.99 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 15055881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).