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

• ChemBase编号: 336728
• 分子式: C23H19F3N2O3
• 平均质量: 428.4037696
• 单一同位素质量: 428.13477714
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N2O3/c24-23(25,26)18-10-4-8-16(12-18)21(29)17-9-5-11-28(14-17)22(30)20-13-19(27-31-20)15-6-2-1-3-7-15/h1-4,6-8,10,12-13,17H,5,9,11,14H2
• InChIKey: HWMKBZUTJUTXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-phenyl-5-isoxazolyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.25351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.449966
• LogD (pH = 7.4): 4.449966
• Log P: 4.449966
• 摩尔折射率: 109.0322 cm^3
• 极化性: 41.08458 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: 4.57
• LOG S: -6.26
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4