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

• ChemBase编号: 473832
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C25H25FN2O3/c1-3-22-23(16(2)31-27-22)25(30)28-13-7-10-19(15-28)24(29)18-11-12-20(21(26)14-18)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3
• InChIKey: KNBTVBQFSAVOIZ-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-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: {1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.218147
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4404283
• LogD (pH = 7.4): 4.4404354
• Log P: 4.4404354
• 摩尔折射率: 118.1375 cm^3
• 极化性: 45.083107 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.03
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4