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

• ChemBase ID: 360913
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12c(N3CCC(Cn4nnc(c4)CC(O)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2)O
• InChI: InChI=1S/C16H22N8O/c1-11(25)6-13-8-24(22-21-13)7-12-2-4-23(5-3-12)16-14-15(18-9-17-14)19-10-20-16/h8-12,25H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: HDKZMBWUTXRTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5790494
• LogD (pH = 7.4): 0.6863016
• Log P: 0.6911344
• Molar Refractivity: 105.3388 cm^3
• Polarizability: 35.20983 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.03
• LOG S: -2.98
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 7