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

• ChemBase ID: 480808
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: n1n(cc(n1)CCCO)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O/c24-7-1-2-11-8-23(21-20-11)12-3-5-22(6-4-12)15-13-14(17-9-16-13)18-10-19-15/h8-10,12,24H,1-7H2,(H,16,17,18,19)
• InChIKey: ZJGOHZXWZKOOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840472
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.009299961
• LogD (pH = 7.4): 0.09779242
• Log P: 0.10261984
• Molar Refractivity: 100.857 cm^3
• Polarizability: 33.377422 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: -0.58
• LOG S: -2.41
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6