2-({4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 528921
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3c(C#N)cccc3)CC1)ccc(c2)F
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H21FN4O/c23-18-5-6-21-20(11-18)22(28)12-19(25-21)15-27-9-7-26(8-10-27)14-17-4-2-1-3-16(17)13-24/h1-6,11-12H,7-10,14-15H2,(H,25,28)
• InChIKey: AWZLWTUOJBCHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 9.946619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1895766
• LogD (pH = 7.4): 3.3348064
• Log P: 3.4205947
• 摩尔折射率: 106.5814 cm^3
• 极化性: 41.99183 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: 2.2
• LOG S: -3.08
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4