N-[(5-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 312296
• 分子式: C11H17NS
• 平均质量: 195.32438
• 单一同位素质量: 195.10817055
• SMILES: s1c(ccc1C)CNC1CCCC1
• Canonical SMILES: Cc1ccc(s1)CNC1CCCC1
• InChI: InChI=1S/C11H17NS/c1-9-6-7-11(13-9)8-12-10-4-2-3-5-10/h6-7,10,12H,2-5,8H2,1H3
• InChIKey: JQILXIYTTWRAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-[(5-methyl-2-thienyl)methyl]cyclopentanamine

登记号

• CAS号: 893587-03-6
• MDL号: MFCD04498063

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.24776335
• LogD (pH = 7.4): 1.1843253
• Log P: 3.4450388
• 摩尔折射率: 57.6654 cm^3
• 极化性: 22.587296 Å^3
• 极化表面积: 12.03 Å^2