5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 677713
• Molecular Formular: C25H33FN4O3
• Molecular Mass: 456.5529232
• Monoisotopic Mass: 456.25366916
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C(C)C)C
• InChI: InChI=1S/C25H33FN4O3/c1-17(2)13-27-24(32)21-15-30(18(3)4)16-22(23(21)31)25(33)29-10-8-28(9-11-29)14-19-6-5-7-20(26)12-19/h5-7,12,15-18H,8-11,13-14H2,1-4H3,(H,27,32)
• InChIKey: HLSNSUIGVRUSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-isopropyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-N-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2391927
• LogD (pH = 7.4): 2.6127887
• Log P: 2.6204095
• Molar Refractivity: 127.1849 cm^3
• Polarizability: 48.20152 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -4.85
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5