1-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 307310
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: N1(c2c(cncc2)C)CCCNCC1
• Canonical SMILES: Cc1cnccc1N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-9-13-5-3-11(10)14-7-2-4-12-6-8-14/h3,5,9,12H,2,4,6-8H2,1H3
• InChIKey: GGINBDYFBDUALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-1,4-diazepane

登记号

• CAS号: 915919-81-2
• MDL号: MFCD08059936

理论计算性质

• LogD (pH = 5.5): -3.272237
• LogD (pH = 7.4): -2.2134078
• Log P: 0.90107
• 摩尔折射率: 58.9917 cm^3
• 极化性: 22.34117 Å^3
• 极化表面积: 28.16 Å^2
• 质子受体: 3
• 质子供体: 1