2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 572665
• Molecular Formular: C27H30FN3O3
• Molecular Mass: 463.5438032
• Monoisotopic Mass: 463.22712006
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O3/c1-4-23-26(25(32)17-19(2)31(23)18-20-9-11-21(34-3)12-10-20)27(33)30-15-13-29(14-16-30)24-8-6-5-7-22(24)28/h5-12,17H,4,13-16,18H2,1-3H3
• InChIKey: OSXINKBPZPWIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-one
• Synonyms: 2-ethyl-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-(4-methoxybenzyl)-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2588625
• LogD (pH = 7.4): 4.2588634
• Log P: 4.2588634
• Molar Refractivity: 134.604 cm^3
• Polarizability: 49.495495 Å^3
• Polar Surface Area: 53.09 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: 1.59
• LOG S: -5.13
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4