6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol

• ChemBase编号: 812463
• 分子式: C17H10F6N2O
• 平均质量: 372.2645192
• 单一同位素质量: 372.06973227
• SMILES: n1cc(ccc1Cc1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F)O
• Canonical SMILES: Oc1ccc(nc1)Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H10F6N2O/c18-16(19,20)13-3-1-2-12-9(6-10-4-5-11(26)8-24-10)7-14(17(21,22)23)25-15(12)13/h1-5,7-8,26H,6H2
• InChIKey: ASDDZKNGQMDDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol
• IUPAC传统名: 6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol
• 别名: 6-(2,8-BIS-TRIFLUOROMETHYL-QUINOLIN-4-YLMETHYL)-PYRIDIN-3-OL

登记号

• CAS号: 955315-33-0

理论计算性质

• Acid pKa: 9.414895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.636528
• LogD (pH = 7.4): 4.7116275
• Log P: 4.71692
• 摩尔折射率: 80.6921 cm^3
• 极化性: 30.304157 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%