N-{1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

• ChemBase ID: 435161
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-17(14-25-16-7-3-1-4-8-16)20-15-11-19-22(12-15)13-18(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2,(H,20,23)
• InChIKey: ZPWRNNAXNDLKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrazol-4-yl}-2-phenoxyacetamide
• Synonyms: N-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.10289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1244607
• LogD (pH = 7.4): 1.1243967
• Log P: 1.1244788
• Molar Refractivity: 105.6287 cm^3
• Polarizability: 35.682774 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6