4-phenyl-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 341612
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N1(C(=O)Cc2cnccc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H27N3O2/c30-25(16-20-6-4-14-27-17-20)29-15-5-7-21(19-29)18-28-26(31)24-12-10-23(11-13-24)22-8-2-1-3-9-22/h1-4,6,8-14,17,21H,5,7,15-16,18-19H2,(H,28,31)
• InChIKey: VBKWMEIJSRCQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[2-(3-pyridinyl)acetyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9862785
• LogD (pH = 7.4): 3.066166
• Log P: 3.067313
• Molar Refractivity: 122.1758 cm^3
• Polarizability: 48.041904 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.27
• LOG S: -5.96
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6