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

• ChemBase编号: 716023
• 分子式: C20H25NO5S2
• 平均质量: 423.5462
• 单一同位素质量: 423.11741491
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cscc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25NO5S2/c1-3-26-19(22)20(13-16-6-4-7-17(12-16)25-2)9-5-10-21(15-20)28(23,24)18-8-11-27-14-18/h4,6-8,11-12,14H,3,5,9-10,13,15H2,1-2H3
• InChIKey: TZECKJYIQBDHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5155065
• LogD (pH = 7.4): 3.5155065
• Log P: 3.5155065
• 摩尔折射率: 108.5209 cm^3
• 极化性: 43.050663 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: 4.46
• LOG S: -3.36
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4