N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 565050
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O3/c1-2-17-11-18(27-23-17)12-22-20(26)15-6-7-19(25)24(13-15)9-8-14-4-3-5-16(21)10-14/h3-5,10-11,15H,2,6-9,12-13H2,1H3,(H,22,26)
• InChIKey: NLWFSJPMBNRBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8807794
• LogD (pH = 7.4): 1.8807813
• Log P: 1.8807827
• Molar Refractivity: 99.2949 cm^3
• Polarizability: 37.48919 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -4.02
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6