3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase ID: 411493
• Molecular Formular: C14H12F2N2O
• Molecular Mass: 262.2546864
• Monoisotopic Mass: 262.09176945
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NCc1ccncc1C
• InChI: InChI=1S/C14H12F2N2O/c1-9-7-17-5-4-11(9)8-18-14(19)10-2-3-12(15)13(16)6-10/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: GPTNKYPTUHKLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide
• Synonyms: 3,4-difluoro-N-[(3-methyl-4-pyridinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.116953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.077451
• LogD (pH = 7.4): 2.3478274
• Log P: 2.353188
• Molar Refractivity: 67.9628 cm^3
• Polarizability: 24.851568 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: 2.27
• LOG S: -3.98
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3