4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

• ChemBase编号: 367238
• 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)c2ccc(C#N)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H19N3O2/c1-14-9-15(2)11-18(10-14)23-8-7-22(13-19(23)24)20(25)17-5-3-16(12-21)4-6-17/h3-6,9-11H,7-8,13H2,1-2H3
• InChIKey: AGLULYAEXUVTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• 别名: 4-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.291276
• 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: 35.94598 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: 1.73
• LOG S: -3.37
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2