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

• ChemBase ID: 768947
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2)O
• InChI: InChI=1S/C15H20N8O/c1-10(24)6-11-7-23(21-20-11)12-2-4-22(5-3-12)15-13-14(17-8-16-13)18-9-19-15/h7-10,12,24H,2-6H2,1H3,(H,16,17,18,19)
• InChIKey: PVSPUWAFIZILFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840471
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.11861452
• LogD (pH = 7.4): 0.22570625
• Log P: 0.23053366
• Molar Refractivity: 100.5208 cm^3
• Polarizability: 33.37648 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.65
• LOG S: -2.35
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6