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

• ChemBase编号: 497203
• 分子式: C20H24ClNO4S2
• 平均质量: 441.99186
• 单一同位素质量: 441.08352793
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1scc(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClNO4S2/c1-3-26-19(23)20(13-16-6-4-5-7-17(16)21)8-10-22(11-9-20)28(24,25)18-12-15(2)14-27-18/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: JVVULLDIWFWECK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.800732
• LogD (pH = 7.4): 4.800732
• Log P: 4.800732
• 摩尔折射率: 111.2176 cm^3
• 极化性: 44.180687 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: 4.94
• LOG S: -4.12
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4