N-(3-phenylprop-2-yn-1-yl)cyclopentanamine

• ChemBase编号: 312252
• 分子式: C14H17N
• 平均质量: 199.29148
• 单一同位素质量: 199.13609955
• SMILES: C(#CCNC1CCCC1)c1ccccc1
• Canonical SMILES: C1CCC(C1)NCC#Cc1ccccc1
• InChI: InChI=1S/C14H17N/c1-2-7-13(8-3-1)9-6-12-15-14-10-4-5-11-14/h1-3,7-8,14-15H,4-5,10-12H2
• InChIKey: QQSSYVJZNJRSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)cyclopentanamine
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)cyclopentanamine
• 别名: N-(3-phenyl-2-propyn-1-yl)cyclopentanamine

登记号

• CAS号: 880804-47-7
• MDL号: MFCD07405687

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.31439945
• LogD (pH = 7.4): 1.7737341
• Log P: 3.3601406
• 摩尔折射率: 61.3511 cm^3
• 极化性: 24.815193 Å^3
• 极化表面积: 12.03 Å^2