3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 306876
• 分子式: C10H15N3O
• 平均质量: 193.2456
• 单一同位素质量: 193.12151212
• SMILES: c1(C(=O)C2CNCCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCNC1
• InChI: InChI=1S/C10H15N3O/c1-13-6-5-12-10(13)9(14)8-3-2-4-11-7-8/h5-6,8,11H,2-4,7H2,1H3
• InChIKey: MTHKDOTZRBJKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)(piperidin-3-yl)methanone

登记号

• MDL号: MFCD08669775

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.895809
• LogD (pH = 7.4): -1.7245629
• Log P: 0.2731296
• 摩尔折射率: 54.0671 cm^3
• 极化性: 20.816648 Å^3
• 极化表面积: 46.92 Å^2