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

• ChemBase编号: 256371
• 分子式: C14H20Cl2N4O
• 平均质量: 331.2408
• 单一同位素质量: 330.10141664
• SMILES: n1c(onc1c1ccccc1)C(N1CCNCC1)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H18N4O.2ClH/c1-11(18-9-7-15-8-10-18)14-16-13(17-19-14)12-5-3-2-4-6-12;;/h2-6,11,15H,7-10H2,1H3;2*1H
• InChIKey: VVRSYAOCIXIYPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10686870
• PubChem SID: 164312281
• PubChem CID: 43810634

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0209503
• LogD (pH = 7.4): 0.38134858
• Log P: 2.1912246
• 摩尔折射率: 85.2042 cm^3
• 极化性: 29.087374 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): 1.634

产品相关信息

• 纯度: 95%