1-[6-(2,4,6-trimethylphenyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 417971
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(c(c(cc(c1)C)C)c1ncc(C(=O)C)cc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C16H17NO/c1-10-7-11(2)16(12(3)8-10)15-6-5-14(9-17-15)13(4)18/h5-9H,1-4H3
• InChIKey: FDOGUROYGNGLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2,4,6-trimethylphenyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(2,4,6-trimethylphenyl)pyridin-3-yl]ethanone
• Synonyms: 1-(6-mesitylpyridin-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670031
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8856864
• LogD (pH = 7.4): 3.8865497
• Log P: 3.8865607
• Molar Refractivity: 74.1917 cm^3
• Polarizability: 29.48502 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.91
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2