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

• ChemBase ID: 769850
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3c(non3)cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C19H16FN5O2/c20-12-5-7-13-15(10-12)22-18(21-13)17-3-1-2-8-25(17)19(26)11-4-6-14-16(9-11)24-27-23-14/h4-7,9-10,17H,1-3,8H2,(H,21,22)
• InChIKey: DAKKWVUDMSFIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8010132
• LogD (pH = 7.4): 2.9085736
• Log P: 2.910183
• Molar Refractivity: 95.9604 cm^3
• Polarizability: 37.853428 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: 1.97
• LOG S: -4.66
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2