1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 475987
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-25-18-10-6-12-22(20(18)24)14-19(23)21-11-5-9-17(13-21)26-15-16-7-3-2-4-8-16/h2-4,6-8,10,12,17H,5,9,11,13-15H2,1H3
• InChIKey: FRZGDEDZONMAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266047
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.367996
• LogD (pH = 7.4): 1.367996
• Log P: 1.367996
• Molar Refractivity: 100.2281 cm^3
• Polarizability: 37.976788 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.34
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6