2-[4-(2,5-dimethylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 677130
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)CN(C(=O)c2c(ccc(c2)C)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C20H19N3O2/c1-14-7-8-15(2)17(11-14)20(25)22-9-10-23(19(24)13-22)18-6-4-3-5-16(18)12-21/h3-8,11H,9-10,13H2,1-2H3
• InChIKey: NITVPUKWSQLJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dimethylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,5-dimethylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,5-dimethylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259707
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7590034
• LogD (pH = 7.4): 2.7590034
• Log P: 2.7590036
• 摩尔折射率: 96.2426 cm^3
• 极化性: 35.948174 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2