1-(cyclohexylmethyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 320612
• Molecular Formular: C28H38N4O4
• Molecular Mass: 494.62572
• Monoisotopic Mass: 494.28930572
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C28H38N4O4/c1-20(2)29-27(34)22-18-30(17-21-9-5-4-6-10-21)19-23(26(22)33)28(35)32-15-13-31(14-16-32)24-11-7-8-12-25(24)36-3/h7-8,11-12,18-21H,4-6,9-10,13-17H2,1-3H3,(H,29,34)
• InChIKey: KAVVAKNPYOVIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-isopropyl-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-isopropyl-5-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3564346
• LogD (pH = 7.4): 3.3566606
• Log P: 3.3566635
• Molar Refractivity: 141.3184 cm^3
• Polarizability: 53.625366 Å^3
• Polar Surface Area: 82.19 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: 1.87
• LOG S: -6.44
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5