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

• ChemBase编号: 379940
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(Cl)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2ccccc2Cl)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H26ClN3O4/c1-26-21(29)15-24(23(26)31,17-7-3-6-10-20(17)32-2)16-22(30)28-13-11-27(12-14-28)19-9-5-4-8-18(19)25/h3-10H,11-16H2,1-2H3
• InChIKey: HUHUYPKLLILOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4123552
• LogD (pH = 7.4): 2.4123585
• Log P: 2.4123588
• 摩尔折射率: 122.0472 cm^3
• 极化性: 46.77344 Å^3
• 极化表面积: 70.16 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: 2.32
• LOG S: -5.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4