2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 738008
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c1(nnn(c1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2)(O)C
• InChI: InChI=1S/C15H20N8O/c1-15(2,24)11-7-23(21-20-11)10-3-5-22(6-4-10)14-12-13(17-8-16-12)18-9-19-14/h7-10,24H,3-6H2,1-2H3,(H,16,17,18,19)
• InChIKey: XOVKMHUSPNVZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840411
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.46655998
• LogD (pH = 7.4): 0.5736485
• Log P: 0.578476
• Molar Refractivity: 100.6098 cm^3
• Polarizability: 33.44678 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.25
• LOG S: -2.69
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 3