2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 718487
• 分子式: C17H15F4NO2
• 平均质量: 341.3001128
• 单一同位素质量: 341.10389161
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H15F4NO2/c1-24-17-15(20)13(18)11(14(19)16(17)21)7-22-6-9-4-2-3-5-10(9)12(23)8-22/h2-5,12,23H,6-8H2,1H3
• InChIKey: GMRFRDUCUYBNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0845165
• LogD (pH = 7.4): 3.1719084
• Log P: 3.1731446
• 摩尔折射率: 81.0592 cm^3
• 极化性: 30.097172 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.25
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3