N-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase ID: 529863
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-16-7-5-10-18(13-16)19-11-6-12-23(15-19)20(24)14-22-21(25)17-8-3-2-4-9-17/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: ALYCRIJOKNKNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC Traditional name: N-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}benzamide
• Synonyms: N-{2-[3-(3-methylphenyl)-1-piperidinyl]-2-oxoethyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.4831 cm^3
• Polarizability: 37.88995 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.949801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0285192
• LogD (pH = 7.4): 3.0285194
• Log P: 3.0285194

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.67