N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase ID: 473177
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(CC(=CCC1)CNC(=O)COc1ccccc1)C1C=CCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C20H26N2O2/c23-20(16-24-19-11-5-2-6-12-19)21-14-17-8-7-13-22(15-17)18-9-3-1-4-10-18/h2-3,5-6,8-9,11-12,18H,1,4,7,10,13-16H2,(H,21,23)
• InChIKey: WQGMWPRWMXYMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-2-phenoxyacetamide
• Synonyms: N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37985358
• LogD (pH = 7.4): 1.3359596
• Log P: 2.6192362
• Molar Refractivity: 98.1896 cm^3
• Polarizability: 37.590702 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6