1-(2-phenylethyl)piperazin-2-one hydrochloride

• ChemBase编号: 143817
• 分子式: C12H17ClN2O
• 平均质量: 240.72918
• 单一同位素质量: 240.10294085
• SMILES: c1ccc(cc1)CCN1CCNCC1=O.Cl
• Canonical SMILES: O=C1CNCCN1CCc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c15-12-10-13-7-9-14(12)8-6-11-4-2-1-3-5-11;/h1-5,13H,6-10H2;1H
• InChIKey: QYMZHPTVYNKOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)piperazin-2-one hydrochloride
• IUPAC传统名: 1-(2-phenylethyl)piperazin-2-one hydrochloride
• 别名: 1-(2-Phenylethyl)piperazin-2-one hydrochloride

登记号

• MDL号: MFCD13031911
• PubChem SID: 162238034
• PubChem CID: 45595308

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.78855324
• LogD (pH = 7.4): 0.60610086
• Log P: 0.76712376
• 摩尔折射率: 59.7922 cm^3
• 极化性: 23.385403 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H17ClN2O

详细说明

Sigma Aldrich - CBR00802

Other Notes
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