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

• ChemBase编号: 775215
• 分子式: C20H22F3NO4S2
• 平均质量: 461.5181896
• 单一同位素质量: 461.09423485
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cscc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO4S2/c1-2-28-18(25)19(13-15-4-3-5-16(12-15)20(21,22)23)7-9-24(10-8-19)30(26,27)17-6-11-29-14-17/h3-6,11-12,14H,2,7-10,13H2,1H3
• InChIKey: PQEGAMVMLDQNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(thiophene-3-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(thiophene-3-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-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): 4.3951187
• LogD (pH = 7.4): 4.3951187
• Log P: 4.3951187
• 摩尔折射率: 108.1854 cm^3
• 极化性: 41.69881 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: -5.54
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4