1-(4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 664580
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c12c(nc(cc1O)CNC1CCN(C(=O)C)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H20FN3O2/c1-11(22)21-6-4-13(5-7-21)19-10-14-9-17(23)15-8-12(18)2-3-16(15)20-14/h2-3,8-9,13,19H,4-7,10H2,1H3,(H,20,23)
• InChIKey: PLDOCKALCLZQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)ethanone
• 别名: 2-{[(1-acetylpiperidin-4-yl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.957501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.838481
• LogD (pH = 7.4): -0.13089772
• Log P: 0.7285178
• 摩尔折射率: 84.6247 cm^3
• 极化性: 33.93233 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.83
• LOG S: -3.08
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3