3-{2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 337251
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(C2CN(C(=O)CN3C(=O)OCC3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C20H24N4O3/c25-18(14-24-9-10-27-20(24)26)23-8-4-7-16(13-23)19-17(12-21-22-19)11-15-5-2-1-3-6-15/h1-3,5-6,12,16H,4,7-11,13-14H2,(H,21,22)
• InChIKey: XKDNWJJOUYUQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8060875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5338739
• LogD (pH = 7.4): 1.5339926
• Log P: 1.5339942
• Molar Refractivity: 101.68 cm^3
• Polarizability: 38.581875 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5