3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 384647
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H16F3N3O2/c1-11-4-2-6-14(24)22(11)9-7-13(23)21-15(16(17,18)19)12-5-3-8-20-10-12/h2-6,8,10,15H,7,9H2,1H3,(H,21,23)
• InChIKey: QBUJGSYNFLTYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0348665
• LogD (pH = 7.4): 1.090057
• Log P: 1.0960041
• Molar Refractivity: 83.84 cm^3
• Polarizability: 30.227276 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: 1.01
• LOG S: -1.24
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6