(1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 714297
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n1nc(cn1CC1CN(c2nc3cc(ccc3nc2)Cl)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H19ClN6O/c18-13-3-4-15-16(6-13)20-17(7-19-15)23-5-1-2-12(8-23)9-24-10-14(11-25)21-22-24/h3-4,6-7,10,12,25H,1-2,5,8-9,11H2
• InChIKey: XRWAYTFQOIBGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9048605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2786505
• LogD (pH = 7.4): 2.278769
• Log P: 2.2787707
• Molar Refractivity: 106.7916 cm^3
• Polarizability: 37.28993 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.39
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4