1-(1,2-oxazol-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 504159
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-7-11-25(12-8-16)15-18-9-13-27-24-18)23-17-3-5-19(6-4-17)28-20-2-1-10-22-14-20/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,23,26)
• InChIKey: POQBRTUFQBAIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-isoxazolylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50219023
• LogD (pH = 7.4): 1.9751105
• Log P: 2.1506872
• Molar Refractivity: 106.2636 cm^3
• Polarizability: 40.222404 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.07
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6