5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 482425
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1ncccc1C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C18H24N4O3/c1-13-4-2-7-19-16(13)6-8-20-18(24)17-10-15(25-21-17)12-22-9-3-5-14(23)11-22/h2,4,7,10,14,23H,3,5-6,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: OTNNFHKKYUCHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8214065
• LogD (pH = 7.4): 0.639066
• Log P: 0.773525
• Molar Refractivity: 94.7009 cm^3
• Polarizability: 35.791782 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.15
• LOG S: -0.74
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6