6-fluoro-2-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 364480
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c12c(nc(cc1O)CN1C(CCO)CCCC1)ccc(c2)F
• Canonical SMILES: OCCC1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H21FN2O2/c18-12-4-5-16-15(9-12)17(22)10-13(19-16)11-20-7-2-1-3-14(20)6-8-21/h4-5,9-10,14,21H,1-3,6-8,11H2,(H,19,22)
• InChIKey: GVDDMEIJMJYMOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.978596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28072795
• LogD (pH = 7.4): 1.902774
• Log P: 2.2728968
• 摩尔折射率: 83.167 cm^3
• 极化性: 33.338604 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4