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

• ChemBase编号: 789083
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)(c1ccccc1)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O2/c22-16-6-7-19-18(12-16)20(25)13-17(23-19)14-24-10-8-21(26,9-11-24)15-4-2-1-3-5-15/h1-7,12-13,26H,8-11,14H2,(H,23,25)
• InChIKey: DSFZALYNLJHDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.54
• LOG S: -2.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.4236 cm^3
• 极化性: 39.24923 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.954285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3966409
• LogD (pH = 7.4): 2.7878554
• Log P: 2.959207