3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 395933
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(C(=O)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)C)c1ccccc1Cl)C
• InChI: InChI=1S/C23H30ClN3O4/c1-16(28)17-7-6-10-26(15-17)20(29)13-23(18-8-4-5-9-19(18)24)14-21(30)27(22(23)31)12-11-25(2)3/h4-5,8-9,17H,6-7,10-15H2,1-3H3
• InChIKey: MCJWHPLUAQJCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(3-acetyl-1-piperidinyl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.468803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4862959
• LogD (pH = 7.4): 0.2605602
• Log P: 1.4090784
• 摩尔折射率: 118.8335 cm^3
• 极化性: 46.17594 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.62
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6