5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 520249
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-2-16-17(20-12-24-16)18(23)21-14-7-5-9-22(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,21,23)
• InChIKey: YMSNUZGFMCLUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.315979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0765561
• LogD (pH = 7.4): 2.3395133
• Log P: 2.4487717
• Molar Refractivity: 90.1035 cm^3
• Polarizability: 33.88544 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.13
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4