5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 647103
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)18-14-27(25-24-18)13-15-6-5-11-26(12-15)20(28)16-7-4-8-17-19(16)23-10-9-22-17/h4,7-10,14-15H,5-6,11-13H2,1-3H3
• InChIKey: NEVYBFVJCHZRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 5-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• Synonyms: 5-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8869944
• LogD (pH = 7.4): 2.8870015
• Log P: 2.8870015
• Molar Refractivity: 118.1167 cm^3
• Polarizability: 42.02659 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.33
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4