1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 684779
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H17ClN2O3/c1-13-11-22(16-9-5-8-15(20)10-16)17(23)12-21(13)19(25)18(24)14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3
• InChIKey: NOIVNCCADOHKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-phenylethane-1,2-dione
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[oxo(phenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.273191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7563431
• LogD (pH = 7.4): 2.756343
• Log P: 2.7563431
• 摩尔折射率: 94.6037 cm^3
• 极化性: 36.42502 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3