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

• ChemBase编号: 143890
• 分子式: C12H17ClN2O
• 平均质量: 240.72918
• 单一同位素质量: 240.10294085
• SMILES: Cc1cccc(c1)CN1CCNCC1=O.Cl
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-10-3-2-4-11(7-10)9-14-6-5-13-8-12(14)15;/h2-4,7,13H,5-6,8-9H2,1H3;1H
• InChIKey: QYBDEIGNKGFERC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13186070
• PubChem SID: 162238107
• PubChem CID: 47000634

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.56280077
• LogD (pH = 7.4): 0.8311833
• Log P: 0.99188393
• 摩尔折射率: 60.0784 cm^3
• 极化性: 23.304878 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

产品相关信息

• Empirical Formula (Hill Notation): C12H17ClN2O

详细说明

Sigma Aldrich - CBR00767

Other Notes
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