1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 617333
• Molecular Formular: C24H27F2N3O3
• Molecular Mass: 443.4862864
• Monoisotopic Mass: 443.20204818
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(cc(cc1)F)F)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C24H27F2N3O3/c25-17-9-8-16(21(26)12-17)13-27-23(31)19-14-29(18-6-2-3-7-18)15-20(22(19)30)24(32)28-10-4-1-5-11-28/h8-9,12,14-15,18H,1-7,10-11,13H2,(H,27,31)
• InChIKey: GIMDBUGJNJGYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.103373
• LogD (pH = 7.4): 3.1033735
• Log P: 3.1033738
• Molar Refractivity: 116.9948 cm^3
• Polarizability: 43.838478 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -7.62
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5