N-benzyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 457840
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22-20(23(29)25-15-18-9-3-1-4-10-18)16-27(19-11-5-6-12-19)17-21(22)24(30)26-13-7-2-8-14-26/h1,3-4,9-10,16-17,19H,2,5-8,11-15H2,(H,25,29)
• InChIKey: XELXDLBIBMQANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-benzyl-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.817969
• LogD (pH = 7.4): 2.8179698
• Log P: 2.8179698
• Molar Refractivity: 116.562 cm^3
• Polarizability: 44.432156 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -6.18
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5