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

• ChemBase ID: 739444
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCc3nocc3)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)NCc1nocc1
• InChI: InChI=1S/C22H22N4O4/c27-21(24-15-17-9-13-29-25-17)19-5-1-2-6-20(19)30-18-7-11-26(12-8-18)22(28)16-4-3-10-23-14-16/h1-6,9-10,13-14,18H,7-8,11-12,15H2,(H,24,27)
• InChIKey: QWJIYWVFRQLTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(3-isoxazolylmethyl)-2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.945638
• LogD (pH = 7.4): 0.95052093
• Log P: 0.9505838
• Molar Refractivity: 110.2646 cm^3
• Polarizability: 41.310284 Å^3
• Polar Surface Area: 97.56 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: 0.32
• LOG S: -4.62
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6