2-({[4-(methylsulfanyl)phenyl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino)ethan-1-ol

• ChemBase编号: 606939
• 分子式: C17H19F3N2OS
• 平均质量: 356.4057696
• 单一同位素质量: 356.1170189
• SMILES: C(c1ncc(CN(Cc2ccc(SC)cc2)CCO)cc1)(F)(F)F
• Canonical SMILES: OCCN(Cc1ccc(nc1)C(F)(F)F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H19F3N2OS/c1-24-15-5-2-13(3-6-15)11-22(8-9-23)12-14-4-7-16(21-10-14)17(18,19)20/h2-7,10,23H,8-9,11-12H2,1H3
• InChIKey: SZZRBABXGUCZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino)ethanol
• 别名: 2-([4-(methylthio)benzyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4468845
• LogD (pH = 7.4): 3.1507351
• Log P: 3.6232572
• 摩尔折射率: 91.7093 cm^3
• 极化性: 34.409218 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.58
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7