3-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 682957
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N4O3/c24-17(13-23-9-10-26-19(23)25)22-8-4-7-15(12-22)18-16(11-20-21-18)14-5-2-1-3-6-14/h1-3,5-6,11,15H,4,7-10,12-13H2,(H,20,21)
• InChIKey: JRFKGNSNRDMIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0893595
• LogD (pH = 7.4): 1.0894246
• Log P: 1.0894254
• Molar Refractivity: 97.079 cm^3
• Polarizability: 38.151207 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.54
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4