6-{[4-(2-ethyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 436338
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4nccnc4cc3)CC1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)nccn3)ccc(c2)F
• InChI: InChI=1S/C23H24FN5/c1-2-23-27-21-14-17(24)4-6-22(21)29(23)18-7-11-28(12-8-18)15-16-3-5-19-20(13-16)26-10-9-25-19/h3-6,9-10,13-14,18H,2,7-8,11-12,15H2,1H3
• InChIKey: HIQSTHFNBRYWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(2-ethyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 6-{[4-(2-ethyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 6-{[4-(2-ethyl-5-fluoro-1H-benzimidazol-1-yl)-1-piperidinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.002510312
• LogD (pH = 7.4): 2.1221595
• Log P: 3.5265944
• Molar Refractivity: 110.6053 cm^3
• Polarizability: 45.0114 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -4.77
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3