N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 837994
• Molecular Formular: C23H38N4O3
• Molecular Mass: 418.57282
• Monoisotopic Mass: 418.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H38N4O3/c1-17(2)12-26-13-18(21(29)24-15-23(3,4)16-25(5)6)20(28)19(14-26)22(30)27-10-8-7-9-11-27/h13-14,17H,7-12,15-16H2,1-6H3,(H,24,29)
• InChIKey: IDWRAKDQOZPKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93561953
• LogD (pH = 7.4): 0.7907815
• Log P: 2.0333774
• Molar Refractivity: 120.9242 cm^3
• Polarizability: 46.3051 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -3.41
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6