ethyl 4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-4-carboxylate

• ChemBase编号: 459229
• 分子式: C20H25NO5S2
• 平均质量: 423.5462
• 单一同位素质量: 423.11741491
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cscc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H25NO5S2/c1-3-26-19(22)20(14-16-4-6-17(25-2)7-5-16)9-11-21(12-10-20)28(23,24)18-8-13-27-15-18/h4-8,13,15H,3,9-12,14H2,1-2H3
• InChIKey: SWJZDKVDMKYCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.359599
• LogD (pH = 7.4): 3.359599
• Log P: 3.359599
• 摩尔折射率: 108.6749 cm^3
• 极化性: 43.050648 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.11
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4