N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 767923
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: n1c(cc(o1)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)O
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCc1onc(c1)O
• InChI: InChI=1S/C18H22FN3O3/c19-16-6-2-1-4-13(16)11-22-9-3-5-14(12-22)20-17(23)8-7-15-10-18(24)21-25-15/h1-2,4,6,10,14H,3,5,7-9,11-12H2,(H,20,23)(H,21,24)
• InChIKey: RSLWNHRLBGYMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(3-hydroxy-5-isoxazolyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9485235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.712436
• LogD (pH = 7.4): 0.97823507
• Log P: 1.109018
• Molar Refractivity: 92.5127 cm^3
• Polarizability: 34.80407 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: 1.24
• LOG S: -2.79
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6