4-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 777313
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H20FN3O3/c21-15-8-6-14(7-9-15)16-4-1-2-11-23(16)18(25)12-24-19(26)13-27-17-5-3-10-22-20(17)24/h3,5-10,16H,1-2,4,11-13H2
• InChIKey: FCCKSFVDVRFCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144033
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8909051
• LogD (pH = 7.4): 1.8911629
• Log P: 1.8911662
• Molar Refractivity: 96.439 cm^3
• Polarizability: 36.93584 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.65
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3