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

• ChemBase ID: 746498
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)c1ccccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-12-16(23)20-10-7-14(8-11-20)21-15(6-9-18-21)19-17(24)13-4-2-1-3-5-13/h1-6,9,14,22H,7-8,10-12H2,(H,19,24)
• InChIKey: KDXKAILCHMWVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.018663755
• LogD (pH = 7.4): 0.018732892
• Log P: 0.018734107
• Molar Refractivity: 101.1727 cm^3
• Polarizability: 33.768974 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: 0.45
• LOG S: -1.98
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4