3-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 535454
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(c1c(C)cccc1)(CC(=O)NCCN1C(=O)CCCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCN1CCCCC1=O
• InChI: InChI=1S/C23H28N2O2/c1-18-9-5-6-12-20(18)21(19-10-3-2-4-11-19)17-22(26)24-14-16-25-15-8-7-13-23(25)27/h2-6,9-12,21H,7-8,13-17H2,1H3,(H,24,26)
• InChIKey: COBVRTOKKPZRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-methylphenyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.955346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.323651
• LogD (pH = 7.4): 3.323651
• Log P: 3.323651
• 摩尔折射率: 108.1569 cm^3
• 极化性: 41.796555 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7