[4-methyl-5-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 429648
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c(SC)cccc2)CC1)C
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H24N4OS/c1-20-16(12-22)18-19-17(20)13-7-9-21(10-8-13)11-14-5-3-4-6-15(14)23-2/h3-6,13,22H,7-12H2,1-2H3
• InChIKey: RCKFOQJHFOBOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (4-methyl-5-{1-[2-(methylthio)benzyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.83387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5711842
• LogD (pH = 7.4): 0.15908475
• Log P: 1.3861977
• 摩尔折射率: 97.8071 cm^3
• 极化性: 36.725796 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5