1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase ID: 820845
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-8-11-25(12-9-16)15-18-10-13-27-24-18)23-17-6-7-20(22-14-17)28-19-4-2-1-3-5-19/h1-7,10,13-14,16H,8-9,11-12,15H2,(H,23,26)
• InChIKey: BOSHXPOENAMYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• Synonyms: 1-(3-isoxazolylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1724428
• LogD (pH = 7.4): 2.5798104
• Log P: 2.7451446
• Molar Refractivity: 106.5771 cm^3
• Polarizability: 40.22684 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: 2.42
• LOG S: -3.7
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6