5-fluoro-2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 611182
• Molecular Formular: C16H16FN5O2
• Molecular Mass: 329.3289432
• Monoisotopic Mass: 329.128803
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nonc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C16H16FN5O2/c1-9-14(21-24-20-9)16(23)22-7-3-2-4-13(22)15-18-11-6-5-10(17)8-12(11)19-15/h5-6,8,13H,2-4,7H2,1H3,(H,18,19)
• InChIKey: DXASFLWYDUQXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5570607
• LogD (pH = 7.4): 1.6646167
• Log P: 1.6662261
• Molar Refractivity: 84.4737 cm^3
• Polarizability: 32.166534 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.42
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2