N-{[2-(2-methylpyridin-4-yl)phenyl]methyl}propanamide

• ChemBase ID: 319410
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(c2c(CNC(=O)CC)cccc2)cc(ncc1)C
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccnc(c1)C
• InChI: InChI=1S/C16H18N2O/c1-3-16(19)18-11-14-6-4-5-7-15(14)13-8-9-17-12(2)10-13/h4-10H,3,11H2,1-2H3,(H,18,19)
• InChIKey: VMHNRDYLIFYINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methylpyridin-4-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(2-methylpyridin-4-yl)phenyl]methyl}propanamide
• Synonyms: N-[2-(2-methylpyridin-4-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7974379
• LogD (pH = 7.4): 2.1712754
• Log P: 2.1793199
• Molar Refractivity: 76.1729 cm^3
• Polarizability: 30.766024 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.85
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4