1-(4-acetyl-4-phenylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one

• ChemBase编号: 499267
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: C1(CCN(C(=O)CCC(F)(F)F)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C17H20F3NO2/c1-13(22)16(14-5-3-2-4-6-14)9-11-21(12-10-16)15(23)7-8-17(18,19)20/h2-6H,7-12H2,1H3
• InChIKey: WPGHMAVNWHFQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: 1-[4-phenyl-1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8448842
• LogD (pH = 7.4): 2.8448844
• Log P: 2.8448844
• 摩尔折射率: 80.7995 cm^3
• 极化性: 30.39197 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5