6-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 364116
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c12c(nc(cc1O)CN1CCN(c3ncc(C#N)cc3)CC1)ccc(c2)F
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H18FN5O/c21-15-2-3-18-17(9-15)19(27)10-16(24-18)13-25-5-7-26(8-6-25)20-4-1-14(11-22)12-23-20/h1-4,9-10,12H,5-8,13H2,(H,24,27)
• InChIKey: KPBWFZFFRNYGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.941402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3811188
• LogD (pH = 7.4): 2.946695
• Log P: 2.964027
• 摩尔折射率: 100.6239 cm^3
• 极化性: 38.863293 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.59
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3