1-[(3-methoxyphenyl)methyl]piperazin-2-one hydrochloride

• ChemBase编号: 143888
• 分子式: C12H17ClN2O2
• 平均质量: 256.72858
• 单一同位素质量: 256.09785547
• SMILES: COc1cccc(c1)CN1CCNCC1=O.Cl
• Canonical SMILES: COc1cccc(c1)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-16-11-4-2-3-10(7-11)9-14-6-5-13-8-12(14)15;/h2-4,7,13H,5-6,8-9H2,1H3;1H
• InChIKey: DNUCPVSBIUAPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]piperazin-2-one hydrochloride
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]piperazin-2-one hydrochloride
• 别名: 1-(3-Methoxybenzyl)piperazin-2-one hydrochloride

登记号

• MDL号: MFCD07781105
• PubChem SID: 162238105
• PubChem CID: 47000635

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2338934
• LogD (pH = 7.4): 0.16009068
• Log P: 0.32079127
• 摩尔折射率: 61.5004 cm^3
• 极化性: 24.055288 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

产品相关信息

• Empirical Formula (Hill Notation): C12H17ClN2O2

详细说明

Sigma Aldrich - CBR00768

Other Notes
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