N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 350561
• Molecular Formular: C28H26FN3O2
• Molecular Mass: 455.5233432
• Monoisotopic Mass: 455.20090531
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1ccc(F)cc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C28H26FN3O2/c1-20-17-26(33)27(28(34)31-18-22-7-10-24(29)11-8-22)25(12-9-21-5-3-2-4-6-21)32(20)19-23-13-15-30-16-14-23/h2-8,10-11,13-17H,9,12,18-19H2,1H3,(H,31,34)
• InChIKey: UWSMAUAHCPSQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5176005
• LogD (pH = 7.4): 4.539504
• Log P: 4.5397925
• Molar Refractivity: 133.8472 cm^3
• Polarizability: 49.64703 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -6.79
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 8