3-(4-methoxyphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 408992
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C24H30N2O3/c1-25(16-17-26-15-7-6-10-23(26)27)24(28)18-22(19-8-4-3-5-9-19)20-11-13-21(29-2)14-12-20/h3-5,8-9,11-14,22H,6-7,10,15-18H2,1-2H3
• InChIKey: OZKUJAIGIKPCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8762345
• LogD (pH = 7.4): 2.8762345
• Log P: 2.8762345
• 摩尔折射率: 114.4756 cm^3
• 极化性: 44.38258 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8