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

• ChemBase ID: 338839
• Molecular Formular: C20H21F2N3O2
• Molecular Mass: 373.3964464
• Monoisotopic Mass: 373.16018337
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1c2ccccc2NC2(C1=O)CCNCC2)F
• InChI: InChI=1S/C20H21F2N3O2/c21-19(22)27-17-8-4-1-5-14(17)13-25-16-7-3-2-6-15(16)24-20(18(25)26)9-11-23-12-10-20/h1-8,19,23-24H,9-13H2
• InChIKey: ZKGBDVZLLOMUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58791006
• LogD (pH = 7.4): 0.3037454
• Log P: 2.614595
• Molar Refractivity: 98.9525 cm^3
• Polarizability: 37.169594 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.38
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4