4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one

C21H26N2O2 — CID 91772094

IUPAC4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H26N2O2/c24-21(7-4-16-25-17-18-5-2-1-3-6-18)23-14-10-20(11-15-23)19-8-12-22-13-9-19/h1-3,5-6,8-9,12-13,20H,4,7,10-11,14-17H2
InChIKeyRCGLJUVIEQACNN-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.78
Rot. Bonds7

About 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one

4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one (PubChem CID 91772094) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
PubChem CID91772094
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H26N2O2/c24-21(7-4-16-25-17-18-5-2-1-3-6-18)23-14-10-20(11-15-23)19-8-12-22-13-9-19/h1-3,5-6,8-9,12-13,20H,4,7,10-11,14-17H2
InChIKeyRCGLJUVIEQACNN-UHFFFAOYSA-N
XLogP3.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601
1-[4-(4-fluorophenyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 44765669
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone
CID 136560407
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 90648778

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one (CID 91772094) is 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one is O=C(CCCOCc1ccccc1)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one?
The InChIKey is RCGLJUVIEQACNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-21(7-4-16-25-17-18-5-2-1-3-6-18)23-14-10-20(11-15-23)19-8-12-22-13-9-19/h1-3,5-6,8-9,12-13,20H,4,7,10-11,14-17H2.
What are the key properties of 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one?
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 91772094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).