2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide

• ChemBase ID: 359165
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)C(=O)N)CCC1
• Canonical SMILES: NC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c17-15(21)16(22)20-8-4-7-12(10-20)14-13(9-18-19-14)11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H2,17,21)(H,18,19)
• InChIKey: LJYZCEPEYMJSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: 2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]acetamide
• Synonyms: 2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7670145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67585206
• LogD (pH = 7.4): 0.6759172
• Log P: 0.675918
• Molar Refractivity: 83.3413 cm^3
• Polarizability: 32.659176 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -1.99
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3