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

• ChemBase ID: 702615
• Molecular Formular: C14H15FN6
• Molecular Mass: 286.3075032
• Monoisotopic Mass: 286.13422273
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nnn(c1)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H15FN6/c15-9-1-2-11-12(7-9)18-14(17-11)13-8-21(20-19-13)10-3-5-16-6-4-10/h1-2,7-8,10,16H,3-6H2,(H,17,18)
• InChIKey: LWOGHMZFGZQVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.735525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.728763
• LogD (pH = 7.4): -1.1059761
• Log P: 0.872742
• Molar Refractivity: 97.3313 cm^3
• Polarizability: 30.435877 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -1.17
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2