3-(azocane-1-carbonyl)-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 657006
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)N1CCCCCCC1
• InChI: InChI=1S/C16H24N2O2/c1-12-11-13(2)17(3)15(19)14(12)16(20)18-9-7-5-4-6-8-10-18/h11H,4-10H2,1-3H3
• InChIKey: WSDZWSRCXLSLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocane-1-carbonyl)-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(azocane-1-carbonyl)-1,4,6-trimethylpyridin-2-one
• Synonyms: 3-(azocan-1-ylcarbonyl)-1,4,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6531267
• LogD (pH = 7.4): 1.653128
• Log P: 1.653128
• Molar Refractivity: 82.077 cm^3
• Polarizability: 30.674536 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.09
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 1