N-(thiophen-3-ylmethyl)cyclohexanamine

• ChemBase编号: 312599
• 分子式: C11H17NS
• 平均质量: 195.32438
• 单一同位素质量: 195.10817055
• SMILES: c1(cscc1)CNC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCc1cscc1
• InChI: InChI=1S/C11H17NS/c1-2-4-11(5-3-1)12-8-10-6-7-13-9-10/h6-7,9,11-12H,1-5,8H2
• InChIKey: CGIXKPNVDBPGFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 892592-33-5
• MDL号: MFCD07411585

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.09275026
• LogD (pH = 7.4): 0.7845022
• Log P: 3.1113071
• 摩尔折射率: 57.426 cm^3
• 极化性: 22.66639 Å^3
• 极化表面积: 12.03 Å^2