4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]piperidine

• ChemBase编号: 306462
• 分子式: C12H20N2
• 平均质量: 192.3006
• 单一同位素质量: 192.16264865
• SMILES: n1(c(ccc1C)C)CC1CCNCC1
• Canonical SMILES: Cc1ccc(n1CC1CCNCC1)C
• InChI: InChI=1S/C12H20N2/c1-10-3-4-11(2)14(10)9-12-5-7-13-8-6-12/h3-4,12-13H,5-9H2,1-2H3
• InChIKey: RMANVGUXWRCNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]piperidine
• IUPAC传统名: 4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidine
• 别名: 4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]piperidine

登记号

• CAS号: 690632-77-0
• MDL号: MFCD03406837

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.451186
• LogD (pH = 7.4): -0.99180776
• Log P: 1.7802876
• 摩尔折射率: 60.9873 cm^3
• 极化性: 23.349531 Å^3
• 极化表面积: 16.96 Å^2