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

• ChemBase编号: 271704
• 分子式: C11H16Cl2N4OS
• 平均质量: 323.24194
• 单一同位素质量: 322.04218751
• SMILES: n1c(onc1CN1CCNCC1)c1sccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1noc(n1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C11H14N4OS.2ClH/c1-2-9(17-7-1)11-13-10(14-16-11)8-15-5-3-12-4-6-15;;/h1-2,7,12H,3-6,8H2;2*1H
• InChIKey: XBVFYWGXIRNZQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18380605
• PubChem SID: 164327614
• PubChem CID: 50988266

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9006128
• LogD (pH = 7.4): -0.50093174
• Log P: 1.3063595
• 摩尔折射率: 77.4744 cm^3
• 极化性: 25.940495 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

• 疏水性(logP): 1.222

产品相关信息

• 纯度: 95%