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

• ChemBase ID: 326209
• Molecular Formular: C25H28F3N3O3
• Molecular Mass: 475.5033296
• Monoisotopic Mass: 475.20827643
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c26-25(27,28)21-11-5-2-8-17(21)14-29-23(33)19-15-31(18-9-3-4-10-18)16-20(22(19)32)24(34)30-12-6-1-7-13-30/h2,5,8,11,15-16,18H,1,3-4,6-7,9-10,12-14H2,(H,29,33)
• InChIKey: YKGFZYKRZJPXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6958177
• LogD (pH = 7.4): 3.6958182
• Log P: 3.6958184
• Molar Refractivity: 122.5357 cm^3
• Polarizability: 45.506992 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -7.16
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5