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

• ChemBase编号: 277104
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(C)cccc1)C.Cl
• Canonical SMILES: O=C(C(Oc1ccccc1C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-5-3-4-6-13(11)18-12(2)14(17)16-9-7-15-8-10-16;/h3-6,12,15H,7-10H2,1-2H3;1H
• InChIKey: UDHZMOADSAFRGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19686322
• PubChem SID: 164333014
• PubChem CID: 54594493

理论计算性质

• Acid pKa: 17.268068
• 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: 27.665356 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

• 疏水性(logP): 2.166

产品相关信息

• 纯度: 95%