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

• ChemBase ID: 765306
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1c(cncc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-18-5-2-13(12)10-19-17(23)16-8-15(24-20-16)11-21-6-3-14(22)4-7-21/h2,5,8-9,14,22H,3-4,6-7,10-11H2,1H3,(H,19,23)
• InChIKey: WGZHRVGQMBJBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.169521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6624167
• LogD (pH = 7.4): -0.119850025
• Log P: -0.0023625356
• Molar Refractivity: 90.7445 cm^3
• Polarizability: 33.955296 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.53
• LOG S: -0.31
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5