2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 266598
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)COc1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-11-2-4-12(5-3-11)17-10-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
• InChIKey: DFPQGFYARWXEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethanone hydrochloride
• 别名: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD08060484
• PubChem SID: 164322508
• PubChem CID: 17750376

理论计算性质

• Acid pKa: 16.56325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3633264
• LogD (pH = 7.4): 0.3507072
• Log P: 0.9114604
• 摩尔折射率: 66.018 cm^3
• 极化性: 25.822779 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: 195 - 197°C
• 疏水性(logP): 1.857

产品相关信息

• 纯度: 95%