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

• ChemBase ID: 787574
• Molecular Formular: C15H20FN3O
• Molecular Mass: 277.3372032
• Monoisotopic Mass: 277.1590405
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCF
• Canonical SMILES: FCCCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C15H20FN3O/c16-8-3-11-19-13-5-2-1-4-12(13)18-15(14(19)20)6-9-17-10-7-15/h1-2,4-5,17-18H,3,6-11H2
• InChIKey: MCZRCLDKMWEQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8205206
• LogD (pH = 7.4): -1.9288653
• Log P: 0.38198423
• Molar Refractivity: 77.3334 cm^3
• Polarizability: 29.00426 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.63
• LOG S: -2.62
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3