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

• ChemBase ID: 479791
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n1n(cc(n1)CCO)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O/c23-6-3-10-7-22(20-19-10)11-1-4-21(5-2-11)14-12-13(16-8-15-12)17-9-18-14/h7-9,11,23H,1-6H2,(H,15,16,17,18)
• InChIKey: PMOLJWWGWFITDF-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}ethan-1-ol
• IUPAC Traditional name: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840472
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.29796058
• LogD (pH = 7.4): -0.19086878
• Log P: -0.18604137
• Molar Refractivity: 96.102 cm^3
• Polarizability: 31.54471 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: -0.96
• LOG S: -1.98
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5