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

• ChemBase ID: 775608
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)NC(=O)OC1
• Canonical SMILES: O=C(C1COC(=O)N1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-18(17-12-26-19(25)20-17)23-8-6-14(7-9-23)16-11-15(21-22-16)10-13-4-2-1-3-5-13/h1-5,11,14,17H,6-10,12H2,(H,20,25)(H,21,22)
• InChIKey: BPUBHVUGSSUWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.630683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3541538
• LogD (pH = 7.4): 1.354605
• Log P: 1.3546336
• Molar Refractivity: 96.2036 cm^3
• Polarizability: 36.743427 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.37
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4