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

• ChemBase ID: 420848
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-15(24)23-12-4-6-18(14-23)21(25)22-19-10-8-16(9-11-19)17-5-3-7-20(13-17)26-2/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,22,25)
• InChIKey: IPDXCMFYZYIKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.569938
• LogD (pH = 7.4): 2.5699377
• Log P: 2.569938
• Molar Refractivity: 102.3639 cm^3
• Polarizability: 40.205357 Å^3
• Polar Surface Area: 58.64 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: 2.96
• LOG S: -4.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4