N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 558863
• Molecular Formular: C24H22ClN3O2
• Molecular Mass: 419.90338
• Monoisotopic Mass: 419.14005464
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H22ClN3O2/c25-21-7-1-4-18(14-21)19-5-2-8-22(15-19)27-23(29)17-9-12-28(13-10-17)24(30)20-6-3-11-26-16-20/h1-8,11,14-17H,9-10,12-13H2,(H,27,29)
• InChIKey: ZLLDTLNCBBNHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-(3-pyridinylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8073022
• LogD (pH = 7.4): 3.8121855
• Log P: 3.8122485
• Molar Refractivity: 119.3731 cm^3
• Polarizability: 46.180767 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -6.51
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4