N-(thiophen-3-ylmethyl)cyclopentanamine

• ChemBase编号: 312592
• 分子式: C10H15NS
• 平均质量: 181.2978
• 单一同位素质量: 181.09252049
• SMILES: c1(cscc1)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1cscc1
• InChI: InChI=1S/C10H15NS/c1-2-4-10(3-1)11-7-9-5-6-12-8-9/h5-6,8,10-11H,1-4,7H2
• InChIKey: XBPRHSCVSGJXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiophen-3-ylmethyl)cyclopentanamine
• IUPAC传统名: N-(thiophen-3-ylmethyl)cyclopentanamine
• 别名: N-(3-thienylmethyl)cyclopentanamine

登记号

• CAS号: 892592-57-3
• MDL号: MFCD07411593

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5285357
• LogD (pH = 7.4): 0.42390728
• Log P: 2.6667385
• 摩尔折射率: 52.825 cm^3
• 极化性: 20.822176 Å^3
• 极化表面积: 12.03 Å^2