2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 278069
• 分子式: C14H21ClN2O2S
• 平均质量: 316.84674
• 单一同位素质量: 316.1012266
• SMILES: C(=O)(N1CCNCC1)C(Oc1ccc(SC)cc1)C.Cl
• Canonical SMILES: CSc1ccc(cc1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H20N2O2S.ClH/c1-11(14(17)16-9-7-15-8-10-16)18-12-3-5-13(19-2)6-4-12;/h3-6,11,15H,7-10H2,1-2H3;1H
• InChIKey: YVYHNWKSNFFBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 2-[4-(methylsulfanyl)phenoxy]-1-(piperazin-1-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD20233463
• PubChem SID: 164333979
• PubChem CID: 54594818

理论计算性质

• Acid pKa: 17.268549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6797527
• LogD (pH = 7.4): 1.0342784
• Log P: 1.5950204
• 摩尔折射率: 78.2296 cm^3
• 极化性: 30.782444 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: 169 - 171°C
• 疏水性(logP): 2.26

产品相关信息

• 纯度: 95%