5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 688652
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H17FN4O/c19-14-5-3-4-12(10-14)17-6-1-2-9-23(17)18(24)13-7-8-15-16(11-13)21-22-20-15/h3-5,7-8,10-11,17H,1-2,6,9H2,(H,20,21,22)
• InChIKey: KKLXSSQFRWIYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3757439
• LogD (pH = 7.4): 3.314821
• Log P: 3.3765829
• Molar Refractivity: 89.5711 cm^3
• Polarizability: 34.32589 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2