2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 601343
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCCc1ncccc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1C)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-13-20(27)21(22(28)25-12-10-17-8-5-6-11-24-17)19(26(15)2)14-16-7-3-4-9-18(16)23/h3-9,11,13H,10,12,14H2,1-2H3,(H,25,28)
• InChIKey: ZABQAPXZXROSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6452382
• LogD (pH = 7.4): 2.6886504
• Log P: 2.6892352
• Molar Refractivity: 108.8108 cm^3
• Polarizability: 40.140995 Å^3
• Polar Surface Area: 62.3 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: 1.34
• LOG S: -4.74
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6