N-benzyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 521398
• Molecular Formular: C28H29FN4O3
• Molecular Mass: 488.5532632
• Monoisotopic Mass: 488.22236903
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C28H29FN4O3/c29-22-8-4-7-21(15-22)17-31-11-13-32(14-12-31)28(36)25-19-33(23-9-10-23)18-24(26(25)34)27(35)30-16-20-5-2-1-3-6-20/h1-8,15,18-19,23H,9-14,16-17H2,(H,30,35)
• InChIKey: ZCZUNMXEIYKKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• Synonyms: N-benzyl-1-cyclopropyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.039986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4115446
• LogD (pH = 7.4): 2.78514
• Log P: 2.792761
• Molar Refractivity: 136.0971 cm^3
• Polarizability: 51.530586 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -5.7
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 7