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

• ChemBase ID: 708156
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H25N5O3/c1-3-14(16-4-7-18-21(16)2)19-17(24)15-10-13(25-20-15)11-22-8-5-12(23)6-9-22/h4,7,10,12,14,23H,3,5-6,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: OTTMBDGOYRFCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3954811
• LogD (pH = 7.4): -0.12325718
• Log P: -0.011152897
• Molar Refractivity: 105.5839 cm^3
• Polarizability: 35.364437 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: -1.67
• LOG S: -1.62
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 6