1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 143855
• 分子式: C13H18N2O
• 平均质量: 218.29482
• 单一同位素质量: 218.14191321
• SMILES: Cc1ccc(cc1C)CN1CCNCC1=O
• Canonical SMILES: O=C1CNCCN1Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H18N2O/c1-10-3-4-12(7-11(10)2)9-15-6-5-14-8-13(15)16/h3-4,7,14H,5-6,8-9H2,1-2H3
• InChIKey: JDQLCQPPLOATHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 1-(3,4-Dimethylbenzyl)piperazin-2-one; 1-(3,4-dimethylbenzyl)piperazin-2-one

登记号

• CAS号: 938458-92-5
• MDL号: MFCD09055234
• PubChem SID: 162238072
• PubChem CID: 28063347

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.049379393
• LogD (pH = 7.4): 1.3446047
• Log P: 1.5053053
• 摩尔折射率: 65.1196 cm^3
• 极化性: 25.070211 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): C13H18N2O

详细说明

Sigma Aldrich - CBR00546

Other Notes
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