3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 372300
• 分子式: C24H25ClN2O3
• 平均质量: 424.9199
• 单一同位素质量: 424.15537035
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN2O3/c1-26-21(28)15-24(23(26)30,19-9-5-6-10-20(19)25)16-22(29)27-13-11-18(12-14-27)17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3
• InChIKey: STKKKWHARDJLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1029792
• LogD (pH = 7.4): 3.1029794
• Log P: 3.1029794
• 摩尔折射率: 115.821 cm^3
• 极化性: 44.92458 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4