3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 309911
• 分子式: C8H14N4
• 平均质量: 166.22356
• 单一同位素质量: 166.12184647
• SMILES: n1c([nH]nc1C)C1CNCCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCNC1
• InChI: InChI=1S/C8H14N4/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h7,9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: LQRBMNJCBSBPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

登记号

• MDL号: MFCD21909906

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7781317
• LogD (pH = 7.4): -1.6703453
• Log P: 0.2389886
• 摩尔折射率: 48.2622 cm^3
• 极化性: 17.945028 Å^3
• 极化表面积: 53.6 Å^2