3-(2,5-difluorobenzoyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 687284
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H20F2N2O3/c1-3-16-17(11(2)26-22-16)19(25)23-8-4-5-12(10-23)18(24)14-9-13(20)6-7-15(14)21/h6-7,9,12H,3-5,8,10H2,1-2H3
• InChIKey: WGKVSRZCNJJENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: (2,5-difluorophenyl){1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.3251915
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.935905
• LogD (pH = 7.4): 2.935912
• Log P: 2.935912
• 摩尔折射率: 93.2177 cm^3
• 极化性: 33.973446 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.23
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3