3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase ID: 743069
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)11-19-22-20(28-24-19)16-9-6-10-25(13-16)21(26)17-12-18(27-23-17)15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,6,9-11,13H2,1-2H3
• InChIKey: IIXMJQNPUCOXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.886513
• LogD (pH = 7.4): 3.886513
• Log P: 3.886513
• Molar Refractivity: 106.1134 cm^3
• Polarizability: 40.582294 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -3.43
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5