4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid

• ChemBase ID: 572703
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-19(24)17-10-8-15(9-11-17)13-16-5-4-12-22(14-16)20(25)21-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,21,25)(H,23,24)
• InChIKey: VUHMFWGTLKFMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid
• Synonyms: 4-{[1-(anilinocarbonyl)-3-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.56
• LOG S: -4.71
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 97.9569 cm^3
• Polarizability: 36.73797 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.067972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.331715
• LogD (pH = 7.4): 0.65726167
• Log P: 3.7760572