6-fluoro-2-[(4-hydroxypiperidin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 550959
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)O)ccc(c2)F
• Canonical SMILES: OC1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H17FN2O2/c16-10-1-2-14-13(7-10)15(20)8-11(17-14)9-18-5-3-12(19)4-6-18/h1-2,7-8,12,19H,3-6,9H2,(H,17,20)
• InChIKey: HKZNFYXTAWBLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[(4-hydroxypiperidin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[(4-hydroxypiperidin-1-yl)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[(4-hydroxypiperidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.948767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040264796
• LogD (pH = 7.4): 1.1997238
• Log P: 1.3109653
• 摩尔折射率: 73.9214 cm^3
• 极化性: 29.657326 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2