1-(3-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)piperidine

• ChemBase ID: 617371
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1nc2c([nH]1)cc(c1cc(C(=O)N3CCCCC3)ccc1)cn2
• Canonical SMILES: O=C(c1cccc(c1)c1cnc2c(c1)[nH]nn2)N1CCCCC1
• InChI: InChI=1S/C17H17N5O/c23-17(22-7-2-1-3-8-22)13-6-4-5-12(9-13)14-10-15-16(18-11-14)20-21-19-15/h4-6,9-11H,1-3,7-8H2,(H,18,19,20,21)
• InChIKey: MBVCBGOVLUTWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)piperidine
• IUPAC Traditional name: 1-(3-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)piperidine
• Synonyms: 6-[3-(piperidin-1-ylcarbonyl)phenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.170985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1952577
• LogD (pH = 7.4): 1.7913653
• Log P: 2.2041981
• Molar Refractivity: 89.624 cm^3
• Polarizability: 34.480793 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.54
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2