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

• ChemBase编号: 712841
• 分子式: C15H20FN5S
• 平均质量: 321.4162032
• 单一同位素质量: 321.14234489
• SMILES: n1(c(nnc1SC)CC1CCN(c2c(F)cncc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C15H20FN5S/c1-20-14(18-19-15(20)22-2)9-11-4-7-21(8-5-11)13-3-6-17-10-12(13)16/h3,6,10-11H,4-5,7-9H2,1-2H3
• InChIKey: WUBAUAOZFDOALW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3649713
• LogD (pH = 7.4): 2.0100162
• Log P: 2.044909
• 摩尔折射率: 89.658 cm^3
• 极化性: 32.70247 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.2
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4