5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 654256
• Molecular Formular: C18H20F3N3O3
• Molecular Mass: 383.3649096
• Monoisotopic Mass: 383.14567618
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-22-17(26)16-8-14(27-23-16)11-24-7-3-5-13(25)10-24/h1-2,4,6,8,13,25H,3,5,7,9-11H2,(H,22,26)
• InChIKey: DWSKDXNMRGGBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[2-(trifluoromethyl)benzyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5734827
• LogD (pH = 7.4): 1.9046553
• Log P: 2.03714
• Molar Refractivity: 93.6131 cm^3
• Polarizability: 34.261414 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.59
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5