3-phenoxy-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 266758
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: C(=O)(N1CCNCC1)CCOc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CCOc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(15-9-7-14-8-10-15)6-11-17-12-4-2-1-3-5-12;/h1-5,14H,6-11H2;1H
• InChIKey: UCRRWSQZSNYFJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444050
• PubChem SID: 164322668
• PubChem CID: 44890712

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6398424
• LogD (pH = 7.4): 0.07421104
• Log P: 0.6350517
• 摩尔折射率: 65.6762 cm^3
• 极化性: 25.900787 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: 197 - 199°C
• 疏水性(logP): 1.635

产品相关信息

• 纯度: 95%