5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 613101
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC(n1ncc(c1)C)C
• InChI: InChI=1S/C17H25N5O3/c1-12-8-19-22(10-12)13(2)9-18-17(24)16-7-15(25-20-16)11-21-5-3-14(23)4-6-21/h7-8,10,13-14,23H,3-6,9,11H2,1-2H3,(H,18,24)
• InChIKey: ROVDPLVBZGSPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.193346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2475122
• LogD (pH = 7.4): 0.024846993
• Log P: 0.13699272
• Molar Refractivity: 105.7 cm^3
• Polarizability: 35.370007 Å^3
• Polar Surface Area: 96.42 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: -1.52
• LOG S: -1.75
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 6