N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 745713
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CC(c3n[nH]cc3)CCC2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C18H21N5O3/c24-17(22-9-3-4-13(12-22)14-7-8-19-21-14)20-15-5-1-2-6-16(15)23-10-11-26-18(23)25/h1-2,5-8,13H,3-4,9-12H2,(H,19,21)(H,20,24)
• InChIKey: RUNLRSCIOIIDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.147491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7353817
• LogD (pH = 7.4): 1.7354608
• Log P: 1.7354692
• Molar Refractivity: 96.9457 cm^3
• Polarizability: 36.113014 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.82
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3