5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 444515
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-14-23-27-20(19)16-6-2-1-3-7-16)24-17-9-12-25(13-10-17)15-18-8-4-5-11-22-18/h1-8,11,14,17H,9-10,12-13,15H2,(H,24,26)
• InChIKey: HRDUOIZWHMPNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide
• Synonyms: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.014788588
• LogD (pH = 7.4): 1.4266057
• Log P: 1.5944128
• Molar Refractivity: 103.8734 cm^3
• Polarizability: 40.652267 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -1.05
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5