{3-[(4-fluorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol

• ChemBase ID: 516730
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1c(N2CC(Cc3ccc(F)cc3)(CO)CCC2)cnc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1cnc2c(n1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c22-17-8-6-16(7-9-17)12-21(15-26)10-3-11-25(14-21)20-13-23-18-4-1-2-5-19(18)24-20/h1-2,4-9,13,26H,3,10-12,14-15H2
• InChIKey: JUUWNBHZSWRYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• Synonyms: [3-(4-fluorobenzyl)-1-quinoxalin-2-ylpiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0343423
• LogD (pH = 7.4): 4.035212
• Log P: 4.035223
• Molar Refractivity: 99.8913 cm^3
• Polarizability: 39.137848 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.09
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4