3-({4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 772655
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H21FN4O/c23-20-6-2-5-19-21(28)12-18(25-22(19)20)15-27-9-7-26(8-10-27)14-17-4-1-3-16(11-17)13-24/h1-6,11-12H,7-10,14-15H2,(H,25,28)
• InChIKey: CREJCVVIZSJFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.986052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6750395
• LogD (pH = 7.4): 3.178897
• Log P: 3.4205947
• 摩尔折射率: 106.5814 cm^3
• 极化性: 41.99777 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: 2.22
• LOG S: -3.1
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4