2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 643422
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H20N4O/c22-14-16-5-1-4-8-20(16)25-11-9-24(10-12-25)15-17-13-21(26)18-6-2-3-7-19(18)23-17/h1-8,13H,9-12,15H2,(H,23,26)
• InChIKey: IWQYFOCXECFYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}benzonitrile
• 别名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.022682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.718675
• LogD (pH = 7.4): 3.419368
• Log P: 3.4445398
• 摩尔折射率: 102.2509 cm^3
• 极化性: 40.152706 Å^3
• 极化表面积: 63.39 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: 3.17
• LOG S: -3.68
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3