1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 136361
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: COc1ccc(cc1)CN1CCNCC1=O
• Canonical SMILES: COc1ccc(cc1)CN1CCNCC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-11-4-2-10(3-5-11)9-14-7-6-13-8-12(14)15/h2-5,13H,6-9H2,1H3
• InChIKey: JZWPWJJUTSFCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(4-Methoxybenzyl)piperazin-2-one; 1-(4-methoxybenzyl)piperazin-2-one

登记号

• CAS号: 893747-38-1
• MDL号: MFCD06804116
• PubChem SID: 162230631
• PubChem CID: 20099271

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: 24.055256 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): C12H16N2O2

详细说明

Sigma Aldrich - CBR00244

Other Notes
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