1-cyclohexyl-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 478962
• Molecular Formular: C26H34N4O5
• Molecular Mass: 482.57196
• Monoisotopic Mass: 482.25292021
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C(=O)c1ccco1)C1CCCCC1)C
• InChI: InChI=1S/C26H34N4O5/c1-18(2)15-27-24(32)20-16-30(19-7-4-3-5-8-19)17-21(23(20)31)25(33)28-10-12-29(13-11-28)26(34)22-9-6-14-35-22/h6,9,14,16-19H,3-5,7-8,10-13,15H2,1-2H3,(H,27,32)
• InChIKey: XMYOBLKRTNPNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-5-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-N-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9204369
• LogD (pH = 7.4): 1.9204375
• Log P: 1.9204375
• Molar Refractivity: 131.5353 cm^3
• Polarizability: 49.724384 Å^3
• Polar Surface Area: 103.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -5.82
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5