2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride

• ChemBase编号: 292811
• 分子式: C10H21Cl2N3O
• 平均质量: 270.19924
• 单一同位素质量: 269.10616767
• SMILES: Cl.Cl.O=C(CN1CCNCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H19N3O.2ClH/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12;;/h11H,1-9H2;2*1H
• InChIKey: MBGZSHKWSWWQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride
• IUPAC传统名: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone dihydrochloride
• 别名: 2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone dihydrochloride

登记号

• CAS号: 1182708-84-4
• PubChem SID: 180678342
• PubChem CID: 70700975

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8534472
• LogD (pH = 7.4): -2.3507378
• Log P: -0.8215686
• 摩尔折射率: 55.9847 cm^3
• 极化性: 21.952879 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%