ethyl 4-[(4-methoxyphenyl)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine-4-carboxylate

• ChemBase编号: 595595
• 分子式: C21H27NO5S2
• 平均质量: 437.57278
• 单一同位素质量: 437.13306497
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1sccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27NO5S2/c1-4-27-20(23)21(15-17-5-7-18(26-3)8-6-17)10-12-22(13-11-21)29(24,25)19-16(2)9-14-28-19/h5-9,14H,4,10-13,15H2,1-3H3
• InChIKey: HVSDLKULSLTOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-ylsulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(3-methyl-2-thienyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0390162
• LogD (pH = 7.4): 4.0390162
• Log P: 4.0390162
• 摩尔折射率: 112.876 cm^3
• 极化性: 44.81018 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: 4.14
• LOG S: -3.37
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4