ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propane-1-sulfonyl)piperidine-3-carboxylate

• ChemBase编号: 848543
• 分子式: C18H25F2NO4S
• 平均质量: 389.4572064
• 单一同位素质量: 389.14723573
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C18H25F2NO4S/c1-3-10-26(23,24)21-9-5-8-18(13-21,17(22)25-4-2)12-14-6-7-15(19)11-16(14)20/h6-7,11H,3-5,8-10,12-13H2,1-2H3
• InChIKey: UPNUICQUWTYHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propane-1-sulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propane-1-sulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(propylsulfonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.095133
• LogD (pH = 7.4): 3.095133
• Log P: 3.095133
• 摩尔折射率: 94.6321 cm^3
• 极化性: 37.2454 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.34
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3