ethyl 3-[(2,4-difluorophenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 764428
• 分子式: C22H25F2NO4S
• 平均质量: 437.5000064
• 单一同位素质量: 437.14723573
• SMILES: C1(CN(C(=O)c2oc(cc2)CSC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C22H25F2NO4S/c1-3-28-21(27)22(12-15-5-6-16(23)11-18(15)24)9-4-10-25(14-22)20(26)19-8-7-17(29-19)13-30-2/h5-8,11H,3-4,9-10,12-14H2,1-2H3
• InChIKey: FIJRXKCFNSNZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1181183
• LogD (pH = 7.4): 4.1181183
• Log P: 4.1181183
• 摩尔折射率: 112.2231 cm^3
• 极化性: 42.420223 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.5
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5