6-fluoro-2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]quinolin-4-ol

• ChemBase编号: 520843
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H17FN2O2/c20-13-5-6-17-16(7-13)18(23)8-14(21-17)10-22-9-12-3-1-2-4-15(12)19(24)11-22/h1-8,19,24H,9-11H2,(H,21,23)
• InChIKey: PPQSJHTZNHWBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.942123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.071472
• LogD (pH = 7.4): 2.8097827
• Log P: 2.8382711
• 摩尔折射率: 89.3268 cm^3
• 极化性: 35.558304 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.78
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2