3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 433819
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-26-20(28)13-23(22(26)30,18-6-2-3-7-19(18)24)14-21(29)27-11-8-16(9-12-27)31-17-5-4-10-25-15-17/h2-7,10,15-16H,8-9,11-14H2,1H3
• InChIKey: PSFDWNUYRPTEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1980877
• LogD (pH = 7.4): 1.2653813
• Log P: 1.2663289
• 摩尔折射率: 114.8627 cm^3
• 极化性: 44.74988 Å^3
• 极化表面积: 79.81 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: 1.83
• LOG S: -4.11
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5