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

• ChemBase ID: 555049
• Molecular Formular: C18H20F3N3O4
• Molecular Mass: 399.3643096
• Monoisotopic Mass: 399.1405908
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H20F3N3O4/c19-18(20,21)27-14-5-1-3-12(7-14)9-22-17(26)16-8-15(28-23-16)11-24-6-2-4-13(25)10-24/h1,3,5,7-8,13,25H,2,4,6,9-11H2,(H,22,26)
• InChIKey: BHGMKZSWGUADPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1267456
• LogD (pH = 7.4): 2.4579191
• Log P: 2.590403
• Molar Refractivity: 90.7097 cm^3
• Polarizability: 35.03181 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6