2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 277121
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: C(=O)(N1CCNCC1)C(Oc1cc(ccc1)C)C.Cl
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-4-3-5-13(10-11)18-12(2)14(17)16-8-6-15-7-9-16;/h3-5,10,12,15H,6-9H2,1-2H3;1H
• InChIKey: LOHGBVWETOYGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD19686330
• PubChem SID: 164333031
• PubChem CID: 54594503

理论计算性质

• Acid pKa: 17.268541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79454845
• LogD (pH = 7.4): 0.91948265
• Log P: 1.4802246
• 摩尔折射率: 70.5119 cm^3
• 极化性: 27.664501 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: 155 - 157°C
• 疏水性(logP): 2.166

产品相关信息

• 纯度: 95%