1-acetyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 821954
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)C)CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-15(24)23-12-10-16(11-13-23)21(25)22-20-9-4-3-8-19(20)17-6-5-7-18(14-17)26-2/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)
• InChIKey: VJRVPKMRABAAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-(3'-methoxybiphenyl-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4140303
• LogD (pH = 7.4): 2.41403
• Log P: 2.4140306
• Molar Refractivity: 102.5179 cm^3
• Polarizability: 40.208866 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: 1.79
• LOG S: -3.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4