3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride

• ChemBase编号: 255517
• 分子式: C10H22Cl2N2O
• 平均质量: 257.20048
• 单一同位素质量: 256.11091869
• SMILES: C(=O)(CN1CCNCC1)C(C)(C)C.Cl.Cl
• Canonical SMILES: O=C(C(C)(C)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2O.2ClH/c1-10(2,3)9(13)8-12-6-4-11-5-7-12;;/h11H,4-8H2,1-3H3;2*1H
• InChIKey: LFJQCFOIZCTBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride
• IUPAC传统名: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride
• 别名: 3,3-dimethyl-1-piperazin-1-ylbutan-2-one dihydrochloride

登记号

• MDL号: MFCD09971614
• PubChem SID: 164311427
• PubChem CID: 43810585

理论计算性质

• Acid pKa: 18.52776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8416677
• LogD (pH = 7.4): -0.45751217
• Log P: 1.2613864
• 摩尔折射率: 54.0816 cm^3
• 极化性: 21.546415 Å^3
• 极化表面积: 32.34 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: 267 - 269°C
• 疏水性(logP): 1.081

产品相关信息

• 纯度: 95%