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

• ChemBase编号: 604341
• 分子式: C23H26F3NO4S
• 平均质量: 469.5170496
• 单一同位素质量: 469.15346398
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO4S/c1-3-31-21(28)22(16-18-5-4-6-19(15-18)23(24,25)26)11-13-27(14-12-22)32(29,30)20-9-7-17(2)8-10-20/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: DHIKMDBUXHGFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.128098
• LogD (pH = 7.4): 5.128098
• Log P: 5.128098
• 摩尔折射率: 116.1208 cm^3
• 极化性: 44.648655 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.32
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4