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

• ChemBase ID: 548415
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3nn[nH]c3cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H17FN6O/c20-12-5-7-13-15(10-12)22-18(21-13)17-3-1-2-8-26(17)19(27)11-4-6-14-16(9-11)24-25-23-14/h4-7,9-10,17H,1-3,8H2,(H,21,22)(H,23,24,25)
• InChIKey: GCCJLSQNBNCITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2021475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7781854
• LogD (pH = 7.4): 2.8246567
• Log P: 2.8881967
• Molar Refractivity: 97.8837 cm^3
• Polarizability: 38.64079 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: 2.06
• LOG S: -4.73
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2