1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase编号: 271902
• 分子式: C14H22Cl2N2O
• 平均质量: 305.24328
• 单一同位素质量: 304.11091869
• SMILES: C(=O)(c1cc(c(cc1)C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H20N2O.2ClH/c1-11-3-4-13(9-12(11)2)14(17)10-16-7-5-15-6-8-16;;/h3-4,9,15H,5-8,10H2,1-2H3;2*1H
• InChIKey: WONUYXUMSZVGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC传统名: 1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethanone dihydrochloride
• 别名: 1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

登记号

• MDL号: MFCD18089451
• PubChem SID: 164327812
• PubChem CID: 50988312

理论计算性质

• Acid pKa: 17.192747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1755334
• LogD (pH = 7.4): 0.20458573
• Log P: 1.9133062
• 摩尔折射率: 70.7276 cm^3
• 极化性: 27.294447 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: 211 - 213°C
• 疏水性(logP): 2.121

产品相关信息

• 纯度: 95%