1-cyclopentyl-N-[furan-2-yl(phenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 832432
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1occc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C28H31N3O4/c32-26-22(27(33)29-25(24-14-9-17-35-24)20-10-3-1-4-11-20)18-31(21-12-5-6-13-21)19-23(26)28(34)30-15-7-2-8-16-30/h1,3-4,9-11,14,17-19,21,25H,2,5-8,12-13,15-16H2,(H,29,33)
• InChIKey: OQBGOPGGBZISNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[furan-2-yl(phenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[furan-2-yl(phenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[2-furyl(phenyl)methyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.254234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.662456
• LogD (pH = 7.4): 3.6624513
• Log P: 3.6624568
• Molar Refractivity: 133.2357 cm^3
• Polarizability: 50.89075 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -7.13
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 6