2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 254766
• 分子式: C14H21ClN2O
• 平均质量: 268.78234
• 单一同位素质量: 268.13424098
• SMILES: C(=O)(C(c1ccccc1)(C)C)N1CCNCC1.Cl
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-14(2,12-6-4-3-5-7-12)13(17)16-10-8-15-9-11-16;/h3-7,15H,8-11H2,1-2H3;1H
• InChIKey: QPXLFDUBMQYJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 1-(2-methyl-2-phenylpropanoyl)piperazine hydrochloride

登记号

• MDL号: MFCD09863368
• PubChem SID: 164310676
• PubChem CID: 43810502

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.46037897
• LogD (pH = 7.4): 1.2536672
• Log P: 1.8144759
• 摩尔折射率: 68.8121 cm^3
• 极化性: 27.072205 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): 2.968

产品相关信息

• 纯度: 95%