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

• ChemBase编号: 309933
• 分子式: C8H14N4
• 平均质量: 166.22356
• 单一同位素质量: 166.12184647
• SMILES: n1c([nH]nc1C)C1CCNCC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCNCC1
• InChI: InChI=1S/C8H14N4/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h7,9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: DVYSYRXOUIBQJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17779739

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9638028
• LogD (pH = 7.4): -2.1482317
• Log P: -0.005942481
• 摩尔折射率: 48.4162 cm^3
• 极化性: 17.9452 Å^3
• 极化表面积: 53.6 Å^2