3-(2-chlorophenyl)-3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 609047
• 分子式: C25H27ClN2O4
• 平均质量: 454.94588
• 单一同位素质量: 454.16593503
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(c2ccccc2)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O4/c1-27-21(29)15-25(24(27)32,19-9-5-6-10-20(19)26)16-22(30)28-13-11-18(12-14-28)23(31)17-7-3-2-4-8-17/h2-10,18,23,31H,11-16H2,1H3
• InChIKey: KRCCNEASAKSIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3946905
• LogD (pH = 7.4): 2.3946905
• Log P: 2.3946908
• 摩尔折射率: 121.8605 cm^3
• 极化性: 47.396782 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5