2-{4-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 601984
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C22H20N4O2/c1-15-6-7-19-17(10-15)11-18(22(28)24-19)13-25-8-9-26(21(27)14-25)20-5-3-2-4-16(20)12-23/h2-7,10-11H,8-9,13-14H2,1H3,(H,24,28)
• InChIKey: RNEBMVQGDFTYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.870719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.094666
• LogD (pH = 7.4): 2.389594
• Log P: 2.3950121
• 摩尔折射率: 109.4094 cm^3
• 极化性: 40.541496 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.6
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3