1-[(4-fluoro-2-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 726987
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc(cc1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22FN3O/c1-14-12-16(21)7-6-15(14)13-24-10-8-20(9-11-24)19(25)22-17-4-2-3-5-18(17)23-20/h2-7,12,23H,8-11,13H2,1H3,(H,22,25)
• InChIKey: PSQMUDINHIZAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluoro-2-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(4-fluoro-2-methylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(4-fluoro-2-methylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39642018
• LogD (pH = 7.4): 2.1704872
• Log P: 3.020613
• Molar Refractivity: 99.9168 cm^3
• Polarizability: 36.631317 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.25
• LOG S: -4.45
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2