N-[3-(3-methylpyridin-4-yl)phenyl]acetamide

• ChemBase ID: 844269
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(c2c(cncc2)C)cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccncc1C
• InChI: InChI=1S/C14H14N2O/c1-10-9-15-7-6-14(10)12-4-3-5-13(8-12)16-11(2)17/h3-9H,1-2H3,(H,16,17)
• InChIKey: NKFJYINAQGUBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylpyridin-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(3-methylpyridin-4-yl)phenyl]acetamide
• Synonyms: N-[3-(3-methylpyridin-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8856425
• LogD (pH = 7.4): 2.1487834
• Log P: 2.1539304
• Molar Refractivity: 68.9415 cm^3
• Polarizability: 27.06272 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -2.49
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2