4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 481462
• 分子式: C15H24F3NO2
• 平均质量: 307.3517696
• 单一同位素质量: 307.17591367
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(F)(F)F)CC=C(C)C
• InChI: InChI=1S/C15H24F3NO2/c1-12(2)4-7-14(11-20)6-3-9-19(10-14)13(21)5-8-15(16,17)18/h4,20H,3,5-11H2,1-2H3
• InChIKey: YCGMZYLSJDHMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]butan-1-one
• 别名: [3-(3-methyl-2-buten-1-yl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2800438
• LogD (pH = 7.4): 2.280044
• Log P: 2.280044
• 摩尔折射率: 76.2585 cm^3
• 极化性: 28.502924 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6