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

• ChemBase ID: 367122
• Molecular Formular: C25H30F3N3O3
• Molecular Mass: 477.5192096
• Monoisotopic Mass: 477.2239265
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cccc(c2)C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30F3N3O3/c1-3-17(2)31-15-20(22(32)21(16-31)24(34)30-11-6-4-5-7-12-30)23(33)29-14-18-9-8-10-19(13-18)25(26,27)28/h8-10,13,15-17H,3-7,11-12,14H2,1-2H3,(H,29,33)
• InChIKey: PNYFPXAQKPPJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-4-oxo-1-(sec-butyl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[3-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0815897
• LogD (pH = 7.4): 4.08159
• Log P: 4.0815907
• Molar Refractivity: 124.4149 cm^3
• Polarizability: 46.21531 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: 2.99
• LOG S: -6.91
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5