2-({4-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 359584
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C23H24N4O/c1-17-5-4-8-18-13-21(23(28)25-22(17)18)16-27-11-9-26(10-12-27)15-20-7-3-2-6-19(20)14-24/h2-8,13H,9-12,15-16H2,1H3,(H,25,28)
• InChIKey: ZAPSHPPDCFGIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.6991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2165322
• LogD (pH = 7.4): 2.910793
• Log P: 3.3617785
• 摩尔折射率: 114.5633 cm^3
• 极化性: 42.729744 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.14
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4