2-(3-fluoro-5-methylphenyl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 323316
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: C(=O)(NC(C)C)c1cc(c2cc(cc(c2)C)F)ncc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1cc(C)cc(c1)F)C
• InChI: InChI=1S/C16H17FN2O/c1-10(2)19-16(20)12-4-5-18-15(9-12)13-6-11(3)7-14(17)8-13/h4-10H,1-3H3,(H,19,20)
• InChIKey: XUPOTIKLQSXSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-5-methylphenyl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(3-fluoro-5-methylphenyl)-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-(3-fluoro-5-methylphenyl)-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2918746
• LogD (pH = 7.4): 3.2924643
• Log P: 3.2924716
• Molar Refractivity: 77.0654 cm^3
• Polarizability: 30.149706 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -3.63
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3