N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 792990
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)C2CCCC2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-19(2)30-17-22(25(32)27-16-20-8-4-3-5-9-20)24(31)23(18-30)26(33)29-14-12-28(13-15-29)21-10-6-7-11-21/h3-5,8-9,17-19,21H,6-7,10-16H2,1-2H3,(H,27,32)
• InChIKey: RMKCAIWHSNBLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-1-isopropyl-4-oxopyridine-3-carboxamide
• Synonyms: N-benzyl-5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75951797
• LogD (pH = 7.4): 2.320131
• Log P: 2.5881064
• Molar Refractivity: 129.6375 cm^3
• Polarizability: 49.64114 Å^3
• Polar Surface Area: 72.96 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: 1.82
• LOG S: -5.15
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5