1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 538314
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-21(19-8-4-5-12-25(19)22(27)16-11-13-28-15-16)24-17-9-10-20(23-14-17)29-18-6-2-1-3-7-18/h1-3,6-7,9-11,13-15,19H,4-5,8,12H2,(H,24,26)
• InChIKey: JGZKFFKMPQKHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-(3-furoyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.0898 cm^3
• Polarizability: 40.595276 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.347078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2631483
• LogD (pH = 7.4): 3.2631588
• Log P: 3.2631636

供应商提供(Chembridge)

• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.25