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

• ChemBase编号: 484040
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H20FN5O2/c21-13-3-4-17-16(10-13)18(27)11-14(24-17)12-25-6-8-26(9-7-25)20-15(19(22)28)2-1-5-23-20/h1-5,10-11H,6-9,12H2,(H2,22,28)(H,24,27)
• InChIKey: GIDGLJSZIFGDML-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}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.941232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3982574
• LogD (pH = 7.4): 1.9426935
• Log P: 1.958571
• 摩尔折射率: 103.9807 cm^3
• 极化性: 39.878353 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.66
• LOG S: -3.4
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4