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

• ChemBase编号: 493377
• 分子式: C13H20F3NO2
• 平均质量: 279.2986096
• 单一同位素质量: 279.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H20F3NO2/c1-2-5-12(10-18)6-3-8-17(9-12)11(19)4-7-13(14,15)16/h2,18H,1,3-10H2
• InChIKey: JRIDXXZKAZNONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6500474
• LogD (pH = 7.4): 1.6500479
• Log P: 1.6500479
• 摩尔折射率: 66.303 cm^3
• 极化性: 24.880577 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: 1.93
• LOG S: -2.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6