1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 268123
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(nnn(c1C)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O4/c1-9-11(12(19)20)15-16-18(9)10-5-7-17(8-6-10)13(21)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,19,20)
• InChIKey: ZJLZPWSCQSEPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD16547726
• PubChem SID: 164324033
• PubChem CID: 47003228

理论计算性质

• Acid pKa: 2.8549984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4034379
• LogD (pH = 7.4): -2.2993896
• Log P: 1.1901759
• 摩尔折射率: 90.5038 cm^3
• 极化性: 30.084627 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): 1.094

产品相关信息

• 纯度: 95%