ethyl 3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate

• ChemBase编号: 427385
• 分子式: C19H21F2NO4S2
• 平均质量: 429.5011464
• 单一同位素质量: 429.0880066
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cscc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2NO4S2/c1-2-26-18(23)19(11-14-4-5-15(20)10-17(14)21)7-3-8-22(13-19)28(24,25)16-6-9-27-12-16/h4-6,9-10,12H,2-3,7-8,11,13H2,1H3
• InChIKey: UBBFEXWXRXVVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(3-thienylsulfonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9585817
• LogD (pH = 7.4): 3.9585817
• Log P: 3.9585817
• 摩尔折射率: 102.4905 cm^3
• 极化性: 40.001945 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.89
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4