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

• ChemBase ID: 344143
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O2/c1-15-13-16(7-8-19(15)26-2)14-24-11-9-21(10-12-24)20(25)22-17-5-3-4-6-18(17)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: DSBMVKHZHNWEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.050723415
• LogD (pH = 7.4): 1.7166457
• Log P: 2.7202399
• Molar Refractivity: 106.1636 cm^3
• Polarizability: 39.500412 Å^3
• Polar Surface Area: 53.6 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: 3.11
• LOG S: -4.42
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3