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

• ChemBase编号: 504146
• 分子式: C22H22F3NO2
• 平均质量: 389.4107896
• 单一同位素质量: 389.16026361
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H22F3NO2/c23-22(24,25)13-12-20(27)26-14-4-7-19(15-26)21(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2
• InChIKey: FQJQSRKTGAOJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38741
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.382812
• LogD (pH = 7.4): 4.3828125
• Log P: 4.3828125
• 摩尔折射率: 101.4517 cm^3
• 极化性: 39.322483 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: 3.67
• LOG S: -5.44
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5