4'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 518023
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1N(Cc2cccc(c2)n2cccn2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H23N5O/c28-21-22(9-12-23-13-10-22)25-19-7-1-2-8-20(19)26(21)16-17-5-3-6-18(15-17)27-14-4-11-24-27/h1-8,11,14-15,23,25H,9-10,12-13,16H2
• InChIKey: KJRWZEJPCUWKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-{[3-(pyrazol-1-yl)phenyl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[3-(1H-pyrazol-1-yl)benzyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2712357
• LogD (pH = 7.4): -0.3795238
• Log P: 1.9313264
• Molar Refractivity: 110.8421 cm^3
• Polarizability: 42.301502 Å^3
• Polar Surface Area: 62.19 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: 2.69
• LOG S: -4.22
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3