3-{2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 343540
• 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)CC)(CC(=O)N1CCN(c2c(Cl)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1Cl)c1ccccc1C
• InChI: InChI=1S/C25H28ClN3O3/c1-3-29-23(31)17-25(24(29)32,19-9-5-4-8-18(19)2)16-22(30)28-14-12-27(13-15-28)21-11-7-6-10-20(21)26/h4-11H,3,12-17H2,1-2H3
• InChIKey: XCECUUPPMNLTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4402559
• LogD (pH = 7.4): 3.4402592
• Log P: 3.4402592
• 摩尔折射率: 125.3738 cm^3
• 极化性: 47.83681 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.89
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4