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

• ChemBase ID: 485287
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)CC(C)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CC(C)C
• InChI: InChI=1S/C24H30N2O3/c1-17(2)14-23(27)26-13-5-7-20(16-26)24(28)25-21-11-9-18(10-12-21)19-6-4-8-22(15-19)29-3/h4,6,8-12,15,17,20H,5,7,13-14,16H2,1-3H3,(H,25,28)
• InChIKey: NSOLNPZTHBMFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0020614
• LogD (pH = 7.4): 4.0020614
• Log P: 4.0020614
• Molar Refractivity: 116.1404 cm^3
• Polarizability: 45.739548 Å^3
• Polar Surface Area: 58.64 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: 4.29
• LOG S: -5.66
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4