1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 415239
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2nonc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H18FN5O2/c1-10-13(22-25-21-10)9-16(24)23-7-3-2-4-15(23)17-19-12-6-5-11(18)8-14(12)20-17/h5-6,8,15H,2-4,7,9H2,1H3,(H,19,20)
• InChIKey: LIACTHIOVZDJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: 5-fluoro-2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5371656
• LogD (pH = 7.4): 1.6447811
• Log P: 1.6463915
• Molar Refractivity: 88.5251 cm^3
• Polarizability: 34.190884 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.02
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3