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

• ChemBase编号: 352047
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(CCC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C)c1ccccc1Cl)C
• InChI: InChI=1S/C22H30ClN3O3/c1-16-7-6-10-25(15-16)19(27)13-22(17-8-4-5-9-18(17)23)14-20(28)26(21(22)29)12-11-24(2)3/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: YHLKFHMELWFJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82960075
• LogD (pH = 7.4): 0.9172555
• Log P: 2.0657737
• 摩尔折射率: 113.6681 cm^3
• 极化性: 44.23718 Å^3
• 极化表面积: 60.93 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: 3.13
• LOG S: -3.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5