1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 306935
• 分子式: C11H15NOS
• 平均质量: 209.3079
• 单一同位素质量: 209.08743511
• SMILES: c1(scc(c1)CN1CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C11H15NOS/c1-9(13)11-6-10(8-14-11)7-12-4-2-3-5-12/h6,8H,2-5,7H2,1H3
• InChIKey: GVRGMBBQSPKGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethanone
• 别名: 1-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]ethanone

登记号

• CAS号: 938458-96-9
• MDL号: MFCD09055266

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24428312
• LogD (pH = 7.4): 1.4108281
• Log P: 1.7909689
• 摩尔折射率: 59.4344 cm^3
• 极化性: 22.731388 Å^3
• 极化表面积: 20.31 Å^2