1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazine dihydrochloride

• ChemBase编号: 276506
• 分子式: C11H22Cl2N4O
• 平均质量: 297.22458
• 单一同位素质量: 296.1170667
• SMILES: n1c(onc1CN1CCNCC1)C(C)(C)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CCNCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-11(2,3)10-13-9(14-16-10)8-15-6-4-12-5-7-15;;/h12H,4-8H2,1-3H3;2*1H
• InChIKey: IDLLBIUKDBVETF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382209
• PubChem SID: 164332416
• PubChem CID: 54594218

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6079179
• LogD (pH = 7.4): -0.20828313
• Log P: 1.5989348
• 摩尔折射率: 63.626 cm^3
• 极化性: 24.260153 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215 - 217°C
• 疏水性(logP): 0.823

产品相关信息

• 纯度: 95%