N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase编号: 310790
• 分子式: C13H20N2
• 平均质量: 204.3113
• 单一同位素质量: 204.16264865
• SMILES: n1cc(CNC2CCCCCC2)ccc1
• Canonical SMILES: C1CCCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C13H20N2/c1-2-4-8-13(7-3-1)15-11-12-6-5-9-14-10-12/h5-6,9-10,13,15H,1-4,7-8,11H2
• InChIKey: FTRVXHDWFVARHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC传统名: N-(pyridin-3-ylmethyl)cycloheptanamine
• 别名: N-(3-pyridinylmethyl)cycloheptanamine

登记号

• CAS号: 179055-42-6
• MDL号: MFCD07408153

理论计算性质

• 极化表面积: 24.92 Å^2
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.646794
• LogD (pH = 7.4): 0.24451968
• Log P: 2.5577614
• 摩尔折射率: 62.7643 cm^3
• 极化性: 24.988934 Å^3