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

• ChemBase编号: 384849
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-17-8-9-21(18(2)14-17)28-10-12-29(13-11-28)23(31)16-25(15-22(30)27(3)24(25)32)19-6-4-5-7-20(19)26/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: FTPZPJBAPOCOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5817811
• LogD (pH = 7.4): 3.5966794
• Log P: 3.5968728
• 摩尔折射率: 125.6664 cm^3
• 极化性: 47.759773 Å^3
• 极化表面积: 60.93 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: 3.23
• LOG S: -6.04
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4