1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase ID: 326067
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-21(16-8-11-25(12-9-16)22(27)17-10-13-28-15-17)24-18-6-7-20(23-14-18)29-19-4-2-1-3-5-19/h1-7,10,13-16H,8-9,11-12H2,(H,24,26)
• InChIKey: FEYFEGKINVIIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• Synonyms: 1-(3-furoyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.795953
• LogD (pH = 7.4): 2.795967
• Log P: 2.7959685
• Molar Refractivity: 108.4998 cm^3
• Polarizability: 40.595444 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -4.93
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5