3-fluoro-N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 559645
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3/c18-13-3-1-2-12(10-13)17(25)20-15-4-7-19-22(15)14-5-8-21(9-6-14)16(24)11-23/h1-4,7,10,14,23H,5-6,8-9,11H2,(H,20,25)
• InChIKey: LHOLVJUKYZOERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-[1-(1-glycoloylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16136572
• LogD (pH = 7.4): 0.16143402
• Log P: 0.16143604
• Molar Refractivity: 101.3891 cm^3
• Polarizability: 33.502808 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.32
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4