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

• ChemBase编号: 603332
• 分子式: C19H20F2N2O3S
• 平均质量: 394.4355064
• 单一同位素质量: 394.11626995
• SMILES: C1(CN(C(=O)c2ncsc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cscn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O3S/c1-2-26-18(25)19(9-13-4-5-14(20)8-15(13)21)6-3-7-23(11-19)17(24)16-10-27-12-22-16/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3
• InChIKey: VHJGBHZWKJRJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.467392
• LogD (pH = 7.4): 3.4673922
• Log P: 3.4673922
• 摩尔折射率: 97.1416 cm^3
• 极化性: 36.668793 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.44
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4