1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 694650
• Molecular Formular: C24H28F3N3O3
• Molecular Mass: 463.4926296
• Monoisotopic Mass: 463.20827643
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(c2)C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H28F3N3O3/c1-16(2)13-29-14-19(21(31)20(15-29)23(33)30-9-4-3-5-10-30)22(32)28-12-17-7-6-8-18(11-17)24(25,26)27/h6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,28,32)
• InChIKey: FCDYTYJJWZBFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[3-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.585419
• LogD (pH = 7.4): 3.5854194
• Log P: 3.5854197
• Molar Refractivity: 119.8667 cm^3
• Polarizability: 44.39083 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -6.99
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5