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

• ChemBase编号: 309140
• 分子式: C9H16N4O
• 平均质量: 196.24954
• 单一同位素质量: 196.13241115
• SMILES: n1(c(nnc1CO)C1CCNCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCNCC1
• InChI: InChI=1S/C9H16N4O/c1-13-8(6-14)11-12-9(13)7-2-4-10-5-3-7/h7,10,14H,2-6H2,1H3
• InChIKey: CZPBQSGKYAIQNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19982713

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.566279
• LogD (pH = 7.4): -3.8299794
• Log P: -1.3495405
• 摩尔折射率: 55.1409 cm^3
• 极化性: 20.43258 Å^3
• 极化表面积: 62.97 Å^2