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

• ChemBase编号: 392411
• 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(c2cc(Cl)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2cccc(c2)Cl)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H26ClN3O4/c1-26-21(29)15-24(23(26)31,19-8-3-4-9-20(19)32-2)16-22(30)28-12-10-27(11-13-28)18-7-5-6-17(25)14-18/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: PIYQOXIYBSAFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(3-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): 2.4123087
• LogD (pH = 7.4): 2.412358
• Log P: 2.4123588
• 摩尔折射率: 122.0472 cm^3
• 极化性: 46.77002 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: -5.08
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4