3-[(3-chlorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 430559
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: C1(C(=O)O)(CN(Cc2ccncc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O2/c20-17-4-1-3-16(11-17)12-19(18(23)24)7-2-10-22(14-19)13-15-5-8-21-9-6-15/h1,3-6,8-9,11H,2,7,10,12-14H2,(H,23,24)
• InChIKey: CMQNHFVIMKAPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0920188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92846304
• LogD (pH = 7.4): 0.92996275
• Log P: 0.93257767
• Molar Refractivity: 94.6735 cm^3
• Polarizability: 36.922813 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -5.15
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5