1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 846563
• 分子式: C16H23F4NO2
• 平均质量: 337.3529328
• 单一同位素质量: 337.16649186
• SMILES: N1(C(=O)COCC(C(F)F)(F)F)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H23F4NO2/c1-3-7-15(8-4-2)9-5-6-10-21(15)13(22)11-23-12-16(19,20)14(17)18/h3-4,14H,1-2,5-12H2
• InChIKey: JZZJQHURCYYYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2,2-diallyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.744814
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2836447
• LogD (pH = 7.4): 3.2836447
• Log P: 3.2836447
• 摩尔折射率: 79.4783 cm^3
• 极化性: 29.966602 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.72
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8