(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase ID: 533551
• Molecular Formular: C20H24FN7O
• Molecular Mass: 397.4492632
• Monoisotopic Mass: 397.20263664
• SMILES: c12c(N3C[C@H]([C@H](N4CCN(c5c(F)cccc5)CC4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H24FN7O/c21-14-3-1-2-4-15(14)26-7-9-27(10-8-26)16-5-6-28(11-17(16)29)20-18-19(23-12-22-18)24-13-25-20/h1-4,12-13,16-17,29H,5-11H2,(H,22,23,24,25)/t16-,17-/m1/s1
• InChIKey: AMBRFQQNMDUQII-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(9H-purin-6-yl)-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.15
• LOG S: -2.93
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.384627
• LogD (pH = 7.4): 1.1001694
• Log P: 1.6234102
• Molar Refractivity: 109.6407 cm^3
• Polarizability: 41.020428 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.082986
• H Acceptors: 7
• H Donor: 2