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

• ChemBase ID: 341177
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O3/c1-31-23-6-2-4-20(16-23)18-7-9-22(10-8-18)27-24(29)21-5-3-15-28(17-21)25(30)19-11-13-26-14-12-19/h2,4,6-14,16,21H,3,5,15,17H2,1H3,(H,27,29)
• InChIKey: OLVQTRNBIKORSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: 1-isonicotinoyl-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2035766
• LogD (pH = 7.4): 3.2064035
• Log P: 3.20644
• Molar Refractivity: 120.8775 cm^3
• Polarizability: 46.841873 Å^3
• Polar Surface Area: 71.53 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: 3.37
• LOG S: -5.64
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4