1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 740633
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-27-25(32)22-18-28(17-20-9-5-3-6-10-20)19-23(24(22)31)26(33)30-15-13-29(14-16-30)21-11-7-4-8-12-21/h3,5-6,9-10,18-19,21H,2,4,7-8,11-17H2,1H3,(H,27,32)
• InChIKey: YOWKNQBHYCDXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxopyridine-3-carboxamide
• Synonyms: 1-benzyl-5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58904374
• LogD (pH = 7.4): 2.2409294
• Log P: 2.6160998
• Molar Refractivity: 129.8197 cm^3
• Polarizability: 49.641068 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: 1.67
• LOG S: -4.7
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5