3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 342317
• 分子式: C22H30ClN3O4
• 平均质量: 435.9443
• 单一同位素质量: 435.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCC(CC1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl
• InChI: InChI=1S/C22H30ClN3O4/c1-24(2)11-12-26-20(29)14-22(21(26)30,17-5-3-4-6-18(17)23)13-19(28)25-9-7-16(15-27)8-10-25/h3-6,16,27H,7-15H2,1-2H3
• InChIKey: WESLESMCKWEJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.466788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2662792
• LogD (pH = 7.4): -0.51942307
• Log P: 0.629095
• 摩尔折射率: 115.5968 cm^3
• 极化性: 44.884056 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 1.14
• LOG S: -3.11
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6