2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 642653
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c12nc(cc(c1cccc2F)O)CN1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H24FN3O2/c1-21(2)9-12-6-7-22(11-17(12)24)10-13-8-16(23)14-4-3-5-15(19)18(14)20-13/h3-5,8,12,17,24H,6-7,9-11H2,1-2H3,(H,20,23)/t12-,17+/m0/s1
• InChIKey: MEPYUYGVQDZLMU-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-({(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.076748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1165557
• LogD (pH = 7.4): -0.6216098
• Log P: 1.0480307
• 摩尔折射率: 91.7289 cm^3
• 极化性: 36.713448 Å^3
• 极化表面积: 59.83 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: 1.6
• LOG S: -1.99
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4