1-(5-propyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 488576
• 分子式: C20H21F3N2O3
• 平均质量: 394.3875496
• 单一同位素质量: 394.1504272
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c1-2-5-17-16(11-24-28-17)19(27)25-9-4-7-14(12-25)18(26)13-6-3-8-15(10-13)20(21,22)23/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3
• InChIKey: NFBLHDKJXUVBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-propylisoxazol-4-yl)carbonyl]piperidin-3-yl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.254427
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6635413
• LogD (pH = 7.4): 3.6635416
• Log P: 3.6635416
• 摩尔折射率: 98.6652 cm^3
• 极化性: 35.741505 Å^3
• 极化表面积: 63.41 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: 2.8
• LOG S: -4.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5