2-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase编号: 762359
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(CC1)(F)F
• Canonical SMILES: Fc1cccc2c1nc(CN1CCC(CC1)(F)F)cc2O
• InChI: InChI=1S/C15H15F3N2O/c16-12-3-1-2-11-13(21)8-10(19-14(11)12)9-20-6-4-15(17,18)5-7-20/h1-3,8H,4-7,9H2,(H,19,21)
• InChIKey: GRWVLMITPUTFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoroquinolin-4-ol
• 别名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.967096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3811314
• LogD (pH = 7.4): 3.040007
• Log P: 3.0626297
• 摩尔折射率: 71.7997 cm^3
• 极化性: 28.498098 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.98
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2