3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 695334
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)C)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O4/c1-17(30)18-7-9-19(10-8-18)28-11-13-29(14-12-28)23(32)16-25(15-22(31)27(2)24(25)33)20-5-3-4-6-21(20)26/h3-10H,11-16H2,1-2H3
• InChIKey: CCBRPOVIXKFRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.559326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1275756
• LogD (pH = 7.4): 2.1276762
• Log P: 2.1276774
• 摩尔折射率: 125.9868 cm^3
• 极化性: 47.988777 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 1.98
• LOG S: -4.72
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5