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

• ChemBase ID: 687481
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O/c1-15-7-8-17(16(2)13-15)14-24-11-9-21(10-12-24)20(25)22-18-5-3-4-6-19(18)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: YQXFFGVFIPZOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2812999
• LogD (pH = 7.4): 1.9434339
• Log P: 3.3913324
• Molar Refractivity: 104.7416 cm^3
• Polarizability: 38.760082 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: 3.66
• LOG S: -4.77
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2