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

• ChemBase编号: 333878
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-27-21(30)15-25(24(27)33,19-5-3-4-6-20(19)26)16-22(31)28-11-13-29(14-12-28)23(32)17-7-9-18(34-2)10-8-17/h3-10H,11-16H2,1-2H3
• InChIKey: ZXXUCXNOEKOKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6023071
• LogD (pH = 7.4): 1.6023072
• Log P: 1.6023072
• 摩尔折射率: 126.4904 cm^3
• 极化性: 48.501644 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4