N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 430164
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C24H25N3O3/c1-30-20-10-8-17(9-11-20)21-6-2-3-7-22(21)26-23(28)19-5-4-14-27(16-19)24(29)18-12-13-25-15-18/h2-3,6-13,15,19,25H,4-5,14,16H2,1H3,(H,26,28)
• InChIKey: NOPVCFPMNNJGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(4'-methoxybiphenyl-2-yl)-1-(1H-pyrrol-3-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5039964
• LogD (pH = 7.4): 3.503996
• Log P: 3.5039964
• Molar Refractivity: 117.7932 cm^3
• Polarizability: 45.450615 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.12
• LOG S: -3.1
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5