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

• ChemBase ID: 691900
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c1(nnn(c1)CC1CN(c2c3c([nH]cn3)ncn2)CCC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCCN(C1)c1ncnc2c1nc[nH]2)(O)C
• InChI: InChI=1S/C16H22N8O/c1-16(2,25)12-8-24(22-21-12)7-11-4-3-5-23(6-11)15-13-14(18-9-17-13)19-10-20-15/h8-11,25H,3-7H2,1-2H3,(H,17,18,19,20)
• InChIKey: YLOIKOJDPGEJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840285
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.96899444
• LogD (pH = 7.4): 1.0758146
• Log P: 1.0806335
• Molar Refractivity: 105.329 cm^3
• Polarizability: 35.280422 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: 0.37
• LOG S: -2.01
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 4