5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 708248
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H20FN3O2/c22-16-6-8-17(9-7-16)27-14-15-3-2-12-25(13-15)21(26)18-4-1-5-19-20(18)24-11-10-23-19/h1,4-11,15H,2-3,12-14H2
• InChIKey: AOWQZCOTFSPBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8941376
• LogD (pH = 7.4): 2.8941414
• Log P: 2.8941414
• Molar Refractivity: 99.242 cm^3
• Polarizability: 39.134567 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.07
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4