N-(1,2-oxazol-5-ylmethyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 742531
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: C(=O)(NCc1oncc1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NCc1ccno1
• InChI: InChI=1S/C22H24N4O3/c27-22(24-15-21-6-11-25-29-21)18-2-1-3-20(14-18)28-19-7-12-26(13-8-19)16-17-4-9-23-10-5-17/h1-6,9-11,14,19H,7-8,12-13,15-16H2,(H,24,27)
• InChIKey: KVUUFJSCEZTRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-5-ylmethyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,2-oxazol-5-ylmethyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(isoxazol-5-ylmethyl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0244501
• LogD (pH = 7.4): 0.7398346
• Log P: 1.4325174
• Molar Refractivity: 110.3352 cm^3
• Polarizability: 41.797543 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -1.41
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7