1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine

• ChemBase ID: 712142
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H24N2O4/c1-2-19-15-22(25-30-19)24(28)26-14-6-7-18(16-26)23(27)17-10-12-21(13-11-17)29-20-8-4-3-5-9-20/h3-5,8-13,15,18H,2,6-7,14,16H2,1H3
• InChIKey: MSWUINBKCVSHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• Synonyms: {1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49728
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.227262
• LogD (pH = 7.4): 4.227262
• Log P: 4.227262
• Molar Refractivity: 113.9593 cm^3
• Polarizability: 43.057903 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.35
• LOG S: -4.97
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5