ethyl 1-(thiophene-2-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 461355
• 分子式: C20H22F3NO4S2
• 平均质量: 461.5181896
• 单一同位素质量: 461.09423485
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccs1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO4S2/c1-2-28-18(25)19(14-15-5-3-6-16(13-15)20(21,22)23)8-10-24(11-9-19)30(26,27)17-7-4-12-29-17/h3-7,12-13H,2,8-11,14H2,1H3
• InChIKey: QYHSNFOUORUJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(thiophene-2-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(thiophene-2-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-thienylsulfonyl)-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): 4.561115
• LogD (pH = 7.4): 4.561115
• Log P: 4.561115
• 摩尔折射率: 107.3453 cm^3
• 极化性: 41.706226 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.56
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4