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

• ChemBase编号: 256719
• 分子式: C8H18Cl2N4O2
• 平均质量: 273.16012
• 单一同位素质量: 272.0806812
• SMILES: n1c(onc1C)CN1CCNCC1.Cl.Cl.O
• Canonical SMILES: Cc1noc(n1)CN1CCNCC1.O.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH.H2O/c1-7-10-8(13-11-7)6-12-4-2-9-3-5-12;;;/h9H,2-6H2,1H3;2*1H;1H2
• InChIKey: VAVILGWSPGEFJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099453
• PubChem SID: 164312629
• PubChem CID: 42940260

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3844924
• LogD (pH = 7.4): -1.9844416
• Log P: -0.17661081
• 摩尔折射率: 49.9236 cm^3
• 极化性: 18.755083 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

• 疏水性(logP): -0.504

产品相关信息

• 纯度: 95%