4-[4-(2-ethylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 505681
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2c(CC)cccc2)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H19N3O2/c1-2-16-5-3-4-6-18(16)20(25)22-11-12-23(19(24)14-22)17-9-7-15(13-21)8-10-17/h3-10H,2,11-12,14H2,1H3
• InChIKey: KOWPWWSUDHENPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6901507
• LogD (pH = 7.4): 2.6901507
• Log P: 2.6901507
• 摩尔折射率: 95.8024 cm^3
• 极化性: 36.022385 Å^3
• 极化表面积: 64.41 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: 2.04
• LOG S: -3.64
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3