2-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 711986
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)Cc1ccc(SC)cc1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H24N4OS/c1-23-17-4-2-14(3-5-17)12-20-9-6-16(7-10-20)21-13-15(8-11-22)18-19-21/h2-5,13,16,22H,6-12H2,1H3
• InChIKey: YDTHQZCRNQHXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.721313
• LogD (pH = 7.4): 1.0523928
• Log P: 1.9508612
• 摩尔折射率: 107.1341 cm^3
• 极化性: 36.724476 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.33
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6