2-(2,3-difluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 277512
• 分子式: C13H17ClF2N2O2
• 平均质量: 306.7360864
• 单一同位素质量: 306.09466191
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(c(F)ccc1)F)C.Cl
• Canonical SMILES: CC(C(=O)N1CCNCC1)Oc1cccc(c1F)F.Cl
• InChI: InChI=1S/C13H16F2N2O2.ClH/c1-9(13(18)17-7-5-16-6-8-17)19-11-4-2-3-10(14)12(11)15;/h2-4,9,16H,5-8H2,1H3;1H
• InChIKey: BVSINAIJBFUZME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19982377
• PubChem SID: 164333422
• PubChem CID: 54594656

理论计算性质

• Acid pKa: 17.263378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.022566
• LogD (pH = 7.4): 0.69146514
• Log P: 1.2522072
• 摩尔折射率: 65.9035 cm^3
• 极化性: 25.342937 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: 199 - 201°C
• 疏水性(logP): 1.872

产品相关信息

• 纯度: 95%