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

• ChemBase ID: 336728
• Molecular Formular: C23H19F3N2O3
• Molecular Mass: 428.4037696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(3-phenyl-5-isoxazolyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.25351
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.449966
• LogD (pH = 7.4): 4.449966
• Log P: 4.449966
• Molar Refractivity: 109.0322 cm^3
• Polarizability: 41.08458 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -6.26
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4