2-{4-[2-(2,4-dimethoxyphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 745009
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)CN(C(=O)Cc2c(cc(cc2)OC)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C21H21N3O4/c1-27-17-8-7-15(19(12-17)28-2)11-20(25)23-9-10-24(21(26)14-23)18-6-4-3-5-16(18)13-22/h3-8,12H,9-11,14H2,1-2H3
• InChIKey: ICNSEHQLYKSWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-dimethoxyphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2,4-dimethoxyphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2,4-dimethoxyphenyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.27039
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3969836
• LogD (pH = 7.4): 1.3969836
• Log P: 1.3969836
• 摩尔折射率: 103.138 cm^3
• 极化性: 39.53092 Å^3
• 极化表面积: 82.87 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: 1.57
• LOG S: -3.57
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 5