[4-methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 309161
• 分子式: C9H16N4O
• 平均质量: 196.24954
• 单一同位素质量: 196.13241115
• SMILES: n1(c(nnc1CO)C1CNCCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCNC1
• InChI: InChI=1S/C9H16N4O/c1-13-8(6-14)11-12-9(13)7-3-2-4-10-5-7/h7,10,14H,2-6H2,1H3
• InChIKey: UWCBIITVPHFKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-(piperidin-3-yl)-1,2,4-triazol-3-yl]methanol
• 别名: [4-methyl-5-(3-piperidinyl)-4H-1,2,4-triazol-3-yl]methanol

登记号

• MDL号: MFCD22370140

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3775077
• LogD (pH = 7.4): -3.3448966
• Log P: -1.1936331
• 摩尔折射率: 54.9869 cm^3
• 极化性: 20.432297 Å^3
• 极化表面积: 62.97 Å^2