1-[(5-ethylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 535113
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H24N4O/c1-2-15-7-8-16(21-13-15)14-24-11-9-20(10-12-24)19(25)22-17-5-3-4-6-18(17)23-20/h3-8,13,23H,2,9-12,14H2,1H3,(H,22,25)
• InChIKey: NWEZPKBNEMPIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(5-ethyl-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4770263
• LogD (pH = 7.4): 1.9703029
• Log P: 2.1862793
• Molar Refractivity: 101.6223 cm^3
• Polarizability: 37.92595 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -2.26
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3