3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 416462
• 分子式: C25H27ClN2O5
• 平均质量: 470.94528
• 单一同位素质量: 470.16084965
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCC(CC2)Oc2ccccc2Cl)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27ClN2O5/c1-27-22(29)15-25(24(27)31,18-7-3-5-9-20(18)32-2)16-23(30)28-13-11-17(12-14-28)33-21-10-6-4-8-19(21)26/h3-10,17H,11-16H2,1-2H3
• InChIKey: OSWITZSQEMVZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.32633
• LogD (pH = 7.4): 2.3263302
• Log P: 2.3263302
• 摩尔折射率: 123.4828 cm^3
• 极化性: 48.17478 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.48
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5