3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 755926
• 分子式: C25H27ClN2O4
• 平均质量: 454.94588
• 单一同位素质量: 454.16593503
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O4/c1-27-22(29)14-25(24(27)31,20-11-5-6-12-21(20)26)15-23(30)28-13-7-10-19(16-28)32-17-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3
• InChIKey: PSEZVMXAHIROQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-3-(2-chlorophenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.974852
• LogD (pH = 7.4): 2.9748523
• Log P: 2.9748523
• 摩尔折射率: 121.9027 cm^3
• 极化性: 47.468372 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6