ethyl 1-[(5-methylthiophen-2-yl)sulfonyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 785667
• 分子式: C21H27NO5S2
• 平均质量: 437.57278
• 单一同位素质量: 437.13306497
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H27NO5S2/c1-3-26-20(23)21(13-16-27-18-7-5-4-6-8-18)11-14-22(15-12-21)29(24,25)19-10-9-17(2)28-19/h4-10H,3,11-16H2,1-2H3
• InChIKey: JVZBQDKDQUYFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methylthiophen-2-yl)sulfonyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methylthiophen-2-ylsulfonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-2-thienyl)sulfonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.092796
• LogD (pH = 7.4): 4.092796
• Log P: 4.092796
• 摩尔折射率: 112.5215 cm^3
• 极化性: 44.81664 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.42
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6