1-phenyl-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 502822
• 分子式: C21H18F3NO3
• 平均质量: 389.3677296
• 单一同位素质量: 389.1238781
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H18F3NO3/c22-21(23,24)17-10-4-8-15(12-17)18(26)16-9-5-11-25(13-16)20(28)19(27)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13H2
• InChIKey: YUMIBRQQHVVFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.25298
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9920027
• LogD (pH = 7.4): 3.9920027
• Log P: 3.9920027
• 摩尔折射率: 97.89 cm^3
• 极化性: 36.30374 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.66
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4