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

• ChemBase ID: 757118
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n1nc(cn1C1CCN(c2c3c([nH]cn3)ncn2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2)O
• InChI: InChI=1S/C14H18N8O/c1-9(23)11-6-22(20-19-11)10-2-4-21(5-3-10)14-12-13(16-7-15-12)17-8-18-14/h6-10,23H,2-5H2,1H3,(H,15,16,17,18)
• InChIKey: NGMTUVZKBBRCOV-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}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840426
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.033794004
• LogD (pH = 7.4): 0.14088266
• Log P: 0.14571014
• Molar Refractivity: 95.8965 cm^3
• Polarizability: 31.614838 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: -0.65
• LOG S: -2.25
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5