1-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 306571
• 分子式: C7H12N4O
• 平均质量: 168.19638
• 单一同位素质量: 168.10111102
• SMILES: c1(nonc1C)N1CCNCC1
• Canonical SMILES: Cc1nonc1N1CCNCC1
• InChI: InChI=1S/C7H12N4O/c1-6-7(10-12-9-6)11-4-2-8-3-5-11/h8H,2-5H2,1H3
• InChIKey: FDGKYEGTMQYQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

登记号

• MDL号: MFCD20664163

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.009088
• LogD (pH = 7.4): -1.3699932
• Log P: -0.13996571
• 摩尔折射率: 46.5176 cm^3
• 极化性: 16.55339 Å^3
• 极化表面积: 54.19 Å^2