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

• ChemBase编号: 498831
• 分子式: C22H21F4NO2
• 平均质量: 407.4012528
• 单一同位素质量: 407.1508418
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H21F4NO2/c23-19-13-16(8-9-18(19)15-5-2-1-3-6-15)21(29)17-7-4-12-27(14-17)20(28)10-11-22(24,25)26/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2
• InChIKey: SHKFKTCOJOQRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]butan-1-one
• 别名: (2-fluoro-4-biphenylyl)[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.222635
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.525514
• LogD (pH = 7.4): 4.525514
• Log P: 4.525514
• 摩尔折射率: 101.6681 cm^3
• 极化性: 39.064545 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: 3.89
• LOG S: -5.87
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5