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

• ChemBase编号: 277041
• 分子式: C15H23ClN2O2
• 平均质量: 298.80832
• 单一同位素质量: 298.14480567
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(ccc(c1)C)C)C.Cl
• Canonical SMILES: CC(C(=O)N1CCNCC1)Oc1cc(C)ccc1C.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-11-4-5-12(2)14(10-11)19-13(3)15(18)17-8-6-16-7-9-17;/h4-5,10,13,16H,6-9H2,1-3H3;1H
• InChIKey: MKSUPSUFMWTPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19686297
• PubChem SID: 164332951
• PubChem CID: 54594463

理论计算性质

• Acid pKa: 17.26806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28112704
• LogD (pH = 7.4): 1.432904
• Log P: 1.993646
• 摩尔折射率: 75.5531 cm^3
• 极化性: 29.429523 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: 109 - 111°C
• 疏水性(logP): 2.665

产品相关信息

• 纯度: 95%