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

• ChemBase编号: 271502
• 分子式: C8H16Cl2N4O
• 平均质量: 255.14484
• 单一同位素质量: 254.07011651
• SMILES: n1c(noc1C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH/c1-7-10-8(11-13-7)6-12-4-2-9-3-5-12;;/h9H,2-6H2,1H3;2*1H
• InChIKey: LPADRFUTFFPQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17977139
• PubChem SID: 164327412
• PubChem CID: 50988322

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.383563
• LogD (pH = 7.4): -1.9838897
• Log P: -0.17661081
• 摩尔折射率: 49.9236 cm^3
• 极化性: 18.75547 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): -0.504

产品相关信息

• 纯度: 95%