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

• ChemBase ID: 795470
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1F)C)C)Cc1ccncc1
• InChI: InChI=1S/C23H24FN3O2/c1-4-27(15-17-9-11-25-12-10-17)23(29)22-20(26(3)16(2)13-21(22)28)14-18-7-5-6-8-19(18)24/h5-13H,4,14-15H2,1-3H3
• InChIKey: GCMRNNCVMUTXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8416333
• LogD (pH = 7.4): 2.949615
• Log P: 2.9512346
• Molar Refractivity: 114.2789 cm^3
• Polarizability: 41.977253 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.3
• LOG S: -3.18
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5