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

• ChemBase ID: 756952
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C)C1CCCCC1
• InChI: InChI=1S/C26H34N4O3/c1-18-9-10-23(19(2)15-18)28-11-13-29(14-12-28)26(33)22-17-30(20-7-5-4-6-8-20)16-21(24(22)31)25(32)27-3/h9-10,15-17,20H,4-8,11-14H2,1-3H3,(H,27,32)
• InChIKey: NSEJEGGKTZNQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.437753
• LogD (pH = 7.4): 3.4525893
• Log P: 3.452782
• Molar Refractivity: 131.0394 cm^3
• Polarizability: 49.10562 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -7.11
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4