1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 778156
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(C(=O)N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccoc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H23N3O4/c1-16-19(10-13-29-16)23(28)26-12-5-6-17(15-26)22(27)25-20-8-2-3-9-21(20)30-18-7-4-11-24-14-18/h2-4,7-11,13-14,17H,5-6,12,15H2,1H3,(H,25,27)
• InChIKey: NMSZEKNBCRDOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-methyl-3-furoyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5104952
• LogD (pH = 7.4): 2.5563483
• Log P: 2.55698
• Molar Refractivity: 113.182 cm^3
• Polarizability: 42.3559 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: 2.32
• LOG S: -4.75
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5