3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 671816
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2cnccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-27-20(29)12-24(23(27)32,18-8-2-3-9-19(18)25)13-21(30)28-11-5-7-17(15-28)22(31)16-6-4-10-26-14-16/h2-4,6,8-10,14,17H,5,7,11-13,15H2,1H3
• InChIKey: GJWOZAUSHMLFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(3-pyridinylcarbonyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.847578
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5898433
• LogD (pH = 7.4): 1.5972791
• Log P: 1.5973749
• 摩尔折射率: 118.9235 cm^3
• 极化性: 45.96674 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5