1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one

• ChemBase编号: 86262
• 分子式: C7H11NO
• 平均质量: 125.16834
• 单一同位素质量: 125.08406398
• SMILES: N1C=C(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1=CNCCC1
• InChI: InChI=1S/C7H11NO/c1-6(9)7-3-2-4-8-5-7/h5,8H,2-4H2,1H3
• InChIKey: OTARDEIUMYGPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1,4,5,6-tetrahydropyridin-3-yl)ethanone
• 别名: 1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one; 1-(1,4,5,6-tetrahydropyridin-3-yl)ethanone

登记号

• CAS号: 7032-12-4
• MDL号: MFCD01313392
• PubChem SID: 162073378
• PubChem CID: 3284595

理论计算性质

• Acid pKa: 19.30054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19675991
• LogD (pH = 7.4): 0.4301857
• Log P: 0.4341461
• 摩尔折射率: 36.4788 cm^3
• 极化性: 13.860147 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.597

产品相关信息

• 纯度: 95%