2-({[4-(methylsulfanyl)phenyl]methyl}(pyridin-4-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 679858
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: N(Cc1ccc(SC)cc1)(Cc1ccncc1)CCO
• Canonical SMILES: OCCN(Cc1ccncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H20N2OS/c1-20-16-4-2-14(3-5-16)12-18(10-11-19)13-15-6-8-17-9-7-15/h2-9,19H,10-13H2,1H3
• InChIKey: GGPKNBRNPCGPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05145717
• LogD (pH = 7.4): 1.7058079
• Log P: 2.3595583
• 摩尔折射率: 86.1076 cm^3
• 极化性: 33.43069 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -0.91
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7