ethyl 1-(4-acetylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 677037
• 分子式: C24H26F3NO5S
• 平均质量: 497.5271496
• 单一同位素质量: 497.1483786
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3NO5S/c1-3-33-22(30)23(16-18-5-4-6-20(15-18)24(25,26)27)11-13-28(14-12-23)34(31,32)21-9-7-19(8-10-21)17(2)29/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: FPESQIPDZDZPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-acetylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-acetylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(4-acetylphenyl)sulfonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.675818
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.172324
• LogD (pH = 7.4): 4.172324
• Log P: 4.172324
• 摩尔折射率: 121.4824 cm^3
• 极化性: 46.667015 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.65
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 5