6-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 454807
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nccnc3cc2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H24N6O/c1-2-3-17-14-26(24-23-17)13-15-6-10-25(11-7-15)20(27)16-4-5-18-19(12-16)22-9-8-21-18/h4-5,8-9,12,14-15H,2-3,6-7,10-11,13H2,1H3
• InChIKey: SJAOZGMTILNEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 6-{4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• Synonyms: 6-({4-[(4-propyl-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): 2.1909907
• LogD (pH = 7.4): 2.1910126
• Log P: 2.1910129
• Molar Refractivity: 113.741 cm^3
• Polarizability: 40.100933 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.99
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5