2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 241115
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: N1(C(=O)COc2cc(cc(c2)C)C)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)COc1cc(C)cc(c1)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-7-12(2)9-13(8-11)18-10-14(17)16-5-3-15-4-6-16;/h7-9,15H,3-6,10H2,1-2H3;1H
• InChIKey: NLKRSGKFEBNZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethanone hydrochloride
• 别名: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD22421816
• PubChem SID: 164297025
• PubChem CID: 71756713

理论计算性质

• Acid pKa: 16.563234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8499051
• LogD (pH = 7.4): 0.8641286
• Log P: 1.4248818
• 摩尔折射率: 71.0592 cm^3
• 极化性: 27.587563 Å^3
• 极化表面积: 41.57 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: 165 - 167°C
• 疏水性(logP): 2.356

产品相关信息

• 纯度: 95%