3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase ID: 786739
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c1-26-15-4-2-13(3-5-15)16-12-17(21-20-16)18(24)22-8-6-14(7-9-22)23-10-11-27-19(23)25/h2-5,12,14H,6-11H2,1H3,(H,20,21)
• InChIKey: ALAHFWQQNVXRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.430933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0722232
• LogD (pH = 7.4): 1.0683674
• Log P: 1.0722945
• Molar Refractivity: 99.099 cm^3
• Polarizability: 38.63546 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.16
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4