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

• ChemBase ID: 824538
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H17FN6O/c20-13-2-4-14-16(10-13)22-18(21-14)11-5-7-26(8-6-11)19(27)12-1-3-15-17(9-12)24-25-23-15/h1-4,9-11H,5-8H2,(H,21,22)(H,23,24,25)
• InChIKey: BPSJBVJNXPVUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2087288
• LogD (pH = 7.4): 2.3562303
• Log P: 2.4210017
• Molar Refractivity: 98.2937 cm^3
• Polarizability: 38.641792 Å^3
• Polar Surface Area: 90.56 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: 1.99
• LOG S: -4.67
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2