2-methyl-6-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 787144
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2nc(ccc2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H25N5S/c1-13-5-4-6-15(18-13)12-22-9-7-14(8-10-22)11-16-19-20-17(23-3)21(16)2/h4-6,14H,7-12H2,1-3H3
• InChIKey: FYNPOLMBSLGVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-methyl-6-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridine
• 别名: 2-methyl-6-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26746577
• LogD (pH = 7.4): 1.4475334
• Log P: 1.9484022
• 摩尔折射率: 97.625 cm^3
• 极化性: 37.00304 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.33
• LOG S: -0.45
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5