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

• ChemBase编号: 396764
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)c(onc1CC)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1c(CC)noc1C)F
• InChI: InChI=1S/C20H23FN2O4/c1-4-16-18(12(2)27-22-16)20(25)23-9-5-6-13(11-23)19(24)15-10-14(21)7-8-17(15)26-3/h7-8,10,13H,4-6,9,11H2,1-3H3
• InChIKey: UAOXMBXHKRTTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6589
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.635532
• LogD (pH = 7.4): 2.6355388
• Log P: 2.6355388
• 摩尔折射率: 99.4645 cm^3
• 极化性: 36.761787 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.86
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3