ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 427900
• 分子式: C20H23FN2O3S2
• 平均质量: 422.5366232
• 单一同位素质量: 422.11341283
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)SC)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3S2/c1-3-26-18(25)20(11-14-7-4-5-8-15(14)21)9-6-10-23(13-20)17(24)16-12-28-19(22-16)27-2/h4-5,7-8,12H,3,6,9-11,13H2,1-2H3
• InChIKey: YBLUGPGOCUIZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6371574
• LogD (pH = 7.4): 4.6371574
• Log P: 4.6371574
• 摩尔折射率: 109.1574 cm^3
• 极化性: 41.81188 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.17
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4