propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

C28H31ClN2O3 — CID 89474376

IUPACpropyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C28H31ClN2O3/c1-2-19-33-28(32)26-10-6-9-24(30-26)20-31-17-15-25(16-18-31)34-27(21-7-4-3-5-8-21)22-11-13-23(29)14-12-22/h3-14,25,27H,2,15-20H2,1H3
InChIKeyJIAYFCXCGGEBKK-UHFFFAOYSA-N
MW479.02 g/mol
LogP6.07
Rot. Bonds9

About propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 89474376) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID89474376
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Namepropyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C28H31ClN2O3/c1-2-19-33-28(32)26-10-6-9-24(30-26)20-31-17-15-25(16-18-31)34-27(21-7-4-3-5-8-21)22-11-13-23(29)14-12-22/h3-14,25,27H,2,15-20H2,1H3
InChIKeyJIAYFCXCGGEBKK-UHFFFAOYSA-N
XLogP6.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 89474376) is propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is CCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is JIAYFCXCGGEBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-2-19-33-28(32)26-10-6-9-24(30-26)20-31-17-15-25(16-18-31)34-27(21-7-4-3-5-8-21)22-11-13-23(29)14-12-22/h3-14,25,27H,2,15-20H2,1H3.
What are the key properties of propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 479.02 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).