1-[(2-chloro-5-fluorophenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 691015
• Molecular Formular: C19H19ClFN3O
• Molecular Mass: 359.8250632
• Monoisotopic Mass: 359.12006814
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(ccc(c1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)Nc1ccccc1NC2=O)Cl
• InChI: InChI=1S/C19H19ClFN3O/c20-15-6-5-14(21)11-13(15)12-24-9-7-19(8-10-24)18(25)22-16-3-1-2-4-17(16)23-19/h1-6,11,23H,7-10,12H2,(H,22,25)
• InChIKey: HSOGEXDYLPYTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-5-fluorophenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2-chloro-5-fluorophenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-chloro-5-fluorobenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4510802
• LogD (pH = 7.4): 2.915056
• Log P: 3.1112363
• Molar Refractivity: 99.6804 cm^3
• Polarizability: 36.755917 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: 3.33
• LOG S: -4.67
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2