5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 616965
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)c2cc3c(non3)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C19H16FN5O2/c20-13-2-4-14-16(10-13)22-18(21-14)11-5-7-25(8-6-11)19(26)12-1-3-15-17(9-12)24-27-23-15/h1-4,9-11H,5-8H2,(H,21,22)
• InChIKey: ZUSMPCIUELEOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2315466
• LogD (pH = 7.4): 2.439475
• Log P: 2.442988
• Molar Refractivity: 96.3704 cm^3
• Polarizability: 37.854424 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: 1.9
• LOG S: -4.6
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2