4-[4-(2,8-dimethylquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 505053
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C23H20N4O2/c1-15-4-3-5-18-12-20(16(2)25-22(15)18)23(29)26-10-11-27(21(28)14-26)19-8-6-17(13-24)7-9-19/h3-9,12H,10-11,14H2,1-2H3
• InChIKey: GMONYIYOYHVCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,8-dimethylquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(2,8-dimethylquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(2,8-dimethyl-3-quinolinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 极化性: 42.564114 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.289912
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5229242
• LogD (pH = 7.4): 2.534458
• Log P: 2.534607
• 摩尔折射率: 109.7142 cm^3

Provided by Chembridge

• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.42