2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 277105
• 分子式: C15H23ClN2O2
• 平均质量: 298.80832
• 单一同位素质量: 298.14480567
• SMILES: C(=O)(N1CCNCC1)C(Oc1ccc(cc1)CC)C.Cl
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-3-13-4-6-14(7-5-13)19-12(2)15(18)17-10-8-16-9-11-17;/h4-7,12,16H,3,8-11H2,1-2H3;1H
• InChIKey: ITBPHQCURWBSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD19686323
• PubChem SID: 164333015
• PubChem CID: 54594494

理论计算性质

• Acid pKa: 17.268549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34997976
• LogD (pH = 7.4): 1.3640513
• Log P: 1.9247934
• 摩尔折射率: 75.1129 cm^3
• 极化性: 29.504906 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168 - 170°C
• 疏水性(logP): 2.695

产品相关信息

• 纯度: 95%