3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine

• ChemBase编号: 721309
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(CC(C)C)CCC1)C
• Canonical SMILES: CC(CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1)C
• InChI: InChI=1S/C19H28N4S/c1-15(2)12-23-11-7-10-17(13-23)18-20-21-19(22(18)3)24-14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
• InChIKey: VPCYTSWLRFLBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92717695
• LogD (pH = 7.4): 2.5740368
• Log P: 4.061064
• 摩尔折射率: 104.7769 cm^3
• 极化性: 39.83341 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.92
• LOG S: -5.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5