4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride

• ChemBase编号: 260875
• 分子式: C11H17ClN4O4
• 平均质量: 304.73008
• 单一同位素质量: 304.09383272
• SMILES: c1(c(nnn1C1CCNCC1)C(=O)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n(nnc1C(=O)OC)C1CCNCC1.Cl
• InChI: InChI=1S/C11H16N4O4.ClH/c1-18-10(16)8-9(11(17)19-2)15(14-13-8)7-3-5-12-6-4-7;/h7,12H,3-6H2,1-2H3;1H
• InChIKey: CJIFOBAJLOPRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride
• IUPAC传统名: 4,5-dimethyl 1-(piperidin-4-yl)-1,2,3-triazole-4,5-dicarboxylate hydrochloride
• 别名: 4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride

登记号

• MDL号: MFCD12197254
• PubChem SID: 164316785
• PubChem CID: 45791646

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4475086
• LogD (pH = 7.4): -2.831584
• Log P: -0.2232064
• 摩尔折射率: 77.0309 cm^3
• 极化性: 25.209251 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.12

产品相关信息

• 纯度: 95%