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

• ChemBase ID: 722104
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nccnc3cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H20N6O2/c25-12-15-11-24(22-21-15)10-13-3-7-23(8-4-13)18(26)14-1-2-16-17(9-14)20-6-5-19-16/h1-2,5-6,9,11,13,25H,3-4,7-8,10,12H2
• InChIKey: XHLZHBMLEJFRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(quinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(quinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(quinoxalin-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2286418
• LogD (pH = 7.4): 0.22865999
• Log P: 0.22866036
• Molar Refractivity: 106.2153 cm^3
• Polarizability: 37.12118 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -2.2
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4