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

• ChemBase ID: 649174
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C20H25N5O3/c26-19(22-17-7-1-2-8-18(17)25-14-15-28-20(25)27)24-12-4-3-6-16(24)9-13-23-11-5-10-21-23/h1-2,5,7-8,10-11,16H,3-4,6,9,12-15H2,(H,22,26)
• InChIKey: VKYGUPPPORVIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -3.49
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 116.6946 cm^3
• Polarizability: 39.78199 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.135248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0738432
• LogD (pH = 7.4): 2.07397
• Log P: 2.0739794