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

• ChemBase编号: 758285
• 分子式: C22H23ClF3NO4S
• 平均质量: 489.9355296
• 单一同位素质量: 489.09884156
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccc(c1)Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23ClF3NO4S/c1-2-31-20(28)21(15-16-5-3-6-17(13-16)22(24,25)26)9-11-27(12-10-21)32(29,30)19-8-4-7-18(23)14-19/h3-8,13-14H,2,9-12,15H2,1H3
• InChIKey: BNFXGCWXUBINSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-chlorobenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-chlorobenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(3-chlorophenyl)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): 5.2187214
• LogD (pH = 7.4): 5.2187214
• Log P: 5.2187214
• 摩尔折射率: 115.8844 cm^3
• 极化性: 44.849827 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: 5.6
• LOG S: -5.48
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4