3-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase ID: 639719
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: c12c(N3CCN(CC4(O)CNCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H23N7O/c23-15(2-1-3-16-8-15)9-21-4-6-22(7-5-21)14-12-13(18-10-17-12)19-11-20-14/h10-11,16,23H,1-9H2,(H,17,18,19,20)
• InChIKey: YDRBLFFIBNIZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.851669
• Log P: -0.96758896
• Molar Refractivity: 88.4951 cm^3
• Polarizability: 33.978703 Å^3
• Polar Surface Area: 93.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.135857
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.783945

供应商提供(Chembridge)

• Log P: 0.58
• LOG S: -1.0
• Polar Surface Area: 93.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 3