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

• ChemBase编号: 272063
• 分子式: C9H18Cl2N4O
• 平均质量: 269.17142
• 单一同位素质量: 268.08576658
• SMILES: n1c(noc1CC)CN1CCNCC1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-2-9-11-8(12-14-9)7-13-5-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H
• InChIKey: IYLFMTSCXOOKTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18380611
• PubChem SID: 164327973
• PubChem CID: 50988330

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7345479
• LogD (pH = 7.4): -1.334892
• Log P: 0.47235912
• 摩尔折射率: 54.5505 cm^3
• 极化性: 20.58857 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: 165 - 167°C
• 疏水性(logP): 0.025

产品相关信息

• 纯度: 95%