2-[(4,4-difluoropiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 843797
• 分子式: C17H20F2N2O
• 平均质量: 306.3503064
• 单一同位素质量: 306.15436971
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)(F)F)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N2O/c1-11-7-12(2)16-14(8-11)15(22)9-13(20-16)10-21-5-3-17(18,19)4-6-21/h7-9H,3-6,10H2,1-2H3,(H,20,22)
• InChIKey: RHIOQJCEHQDCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.537359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8549259
• LogD (pH = 7.4): 3.8873913
• Log P: 3.9467707
• 摩尔折射率: 81.6657 cm^3
• 极化性: 32.289066 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: 2.72
• LOG S: -2.75
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2