1-(2,2-dimethylpropyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 585056
• 分子式: C15H28N4S
• 平均质量: 296.47462
• 单一同位素质量: 296.20346792
• SMILES: n1(c(nnc1SC)CC1CCN(CC(C)(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C15H28N4S/c1-15(2,3)11-19-8-6-12(7-9-19)10-13-16-17-14(20-5)18(13)4/h12H,6-11H2,1-5H3
• InChIKey: YGADIYHRUMRLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5792069
• LogD (pH = 7.4): 0.52912307
• Log P: 2.8510635
• 摩尔折射率: 89.2423 cm^3
• 极化性: 33.911705 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.26
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5