1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 481324
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H27N3O3/c1-18-7-3-8-19(15-18)20-9-4-11-22(16-20)28-24(30)21-10-6-14-29(17-21)26(31)23-12-5-13-27-25(23)32-2/h3-5,7-9,11-13,15-16,21H,6,10,14,17H2,1-2H3,(H,28,30)
• InChIKey: NZIWTVAFDAYDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-methoxy-3-pyridinyl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 126.2322 cm^3
• Polarizability: 48.61496 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.834159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3142548
• LogD (pH = 7.4): 4.3143177
• Log P: 4.3143187

供应商提供(Chembridge)

• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -7.09