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

• ChemBase编号: 472849
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C18H22F3NO2/c19-18(20,21)11-10-17(24)22-12-4-7-15(13-22)16(23)9-8-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
• InChIKey: ULQWZTFZSXHIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.648483
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.589882
• LogD (pH = 7.4): 3.589882
• Log P: 3.589882
• 摩尔折射率: 85.3724 cm^3
• 极化性: 32.213203 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7