2-[4-(2,4-dimethylquinoline-7-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 711021
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: N1(C(=O)CN(C(=O)c2cc3nc(cc(c3cc2)C)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nc(cc2C)C
• InChI: InChI=1S/C24H22N4O2/c1-15-10-16(2)26-21-11-18(8-9-20(15)21)24(30)27-14-23(29)28(13-17(27)3)22-7-5-4-6-19(22)12-25/h4-11,17H,13-14H2,1-3H3
• InChIKey: ULNWYKSVKNIHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-dimethylquinoline-7-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,4-dimethylquinoline-7-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(2,4-dimethyl-7-quinolinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9212997
• LogD (pH = 7.4): 2.9507923
• Log P: 2.951182
• 摩尔折射率: 114.133 cm^3
• 极化性: 44.405235 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.15
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2