5-fluoro-2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 344428
• Molecular Formular: C20H26FN5
• Molecular Mass: 355.4523432
• Monoisotopic Mass: 355.21722408
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2n(cnc2)CC(C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1cncn1CC(C)C
• InChI: InChI=1S/C20H26FN5/c1-14(2)11-26-13-22-10-16(26)12-25-8-4-3-5-19(25)20-23-17-7-6-15(21)9-18(17)24-20/h6-7,9-10,13-14,19H,3-5,8,11-12H2,1-2H3,(H,23,24)
• InChIKey: WXDGHKXOVXXZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3838437
• LogD (pH = 7.4): 3.4052389
• Log P: 3.4730752
• Molar Refractivity: 101.0277 cm^3
• Polarizability: 39.829727 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.25
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5