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

• ChemBase ID: 794940
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2NC(=O)OC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1COC(=O)N1
• InChI: InChI=1S/C19H22N4O4/c1-26-14-4-2-3-13(9-14)15-10-20-22-17(15)12-5-7-23(8-6-12)18(24)16-11-27-19(25)21-16/h2-4,9-10,12,16H,5-8,11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: WFDKQAKLUIMLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.85011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8784117
• LogD (pH = 7.4): 0.8784632
• Log P: 0.87847775
• Molar Refractivity: 98.4896 cm^3
• Polarizability: 38.842415 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.26
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4