1-acetyl-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 831689
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)C)CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-16(24)23-12-6-11-20(15-23)21(25)22-14-17-7-5-10-19(13-17)18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: FXCAXHPOLFVMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-(3-biphenylylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4345138
• LogD (pH = 7.4): 2.4345138
• Log P: 2.4345138
• Molar Refractivity: 98.9549 cm^3
• Polarizability: 39.562634 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4