5-fluoro-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 316756
• Molecular Formular: C17H20FN5O
• Molecular Mass: 329.3720032
• Monoisotopic Mass: 329.16518851
• SMILES: c1(oc(nn1)CCC)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O/c1-2-3-15-21-22-17(24-15)23-8-6-11(7-9-23)16-19-13-5-4-12(18)10-14(13)20-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,20)
• InChIKey: PLFHUNVHCYYZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2518656
• LogD (pH = 7.4): 2.8197641
• Log P: 2.8368757
• Molar Refractivity: 89.9179 cm^3
• Polarizability: 34.003227 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.63
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4