5-fluoro-2-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 640711
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(on2)COC)CCCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O2/c1-24-10-16-21-15(22-25-16)9-23-7-3-2-4-14(23)17-19-12-6-5-11(18)8-13(12)20-17/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,19,20)
• InChIKey: IZCCFBPIMFASMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3681214
• LogD (pH = 7.4): 2.5079916
• Log P: 2.5101395
• Molar Refractivity: 90.5754 cm^3
• Polarizability: 35.247868 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -2.58
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5