4,4,4-trifluoro-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 860250
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)9-8-16(23)21-10-4-7-14(12-21)15(22)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2
• InChIKey: YJXHMSQYQBYNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(2-phenylacetyl)piperidin-1-yl]butan-1-one
• 别名: 2-phenyl-1-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1453133
• LogD (pH = 7.4): 3.1453133
• Log P: 3.1453133
• 摩尔折射率: 80.7714 cm^3
• 极化性: 30.392868 Å^3
• 极化表面积: 37.38 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: 0
• Log P: 2.72
• LOG S: -3.91
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6