1-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 307318
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: N1(c2cc(ncc2)C)CCCNCC1
• Canonical SMILES: Cc1nccc(c1)N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-9-11(3-5-13-10)14-7-2-4-12-6-8-14/h3,5,9,12H,2,4,6-8H2,1H3
• InChIKey: IZLOJOPPJPNMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2-methylpyridin-4-yl)-1,4-diazepane

登记号

• CAS号: 936940-48-6
• MDL号: MFCD09864326

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1165915
• LogD (pH = 7.4): -2.9160933
• Log P: 0.51901877
• 摩尔折射率: 58.542 cm^3
• 极化性: 22.34123 Å^3
• 极化表面积: 28.16 Å^2