3-({4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 856061
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(c(cc(n1)CN1CCN(Cc3cc(C#N)ccc3)CC1)O)c(ccc2C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C24H26N4O/c1-17-6-7-18(2)24-23(17)22(29)13-21(26-24)16-28-10-8-27(9-11-28)15-20-5-3-4-19(12-20)14-25/h3-7,12-13H,8-11,15-16H2,1-2H3,(H,26,29)
• InChIKey: ABFQCVXDLWRYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 3-({4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 10.364244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4996712
• LogD (pH = 7.4): 4.042897
• Log P: 4.3047357
• 摩尔折射率: 116.4474 cm^3
• 极化性: 45.926613 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.87
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4