2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 679799
• Molecular Formular: C18H20F2N6O
• Molecular Mass: 374.3878064
• Monoisotopic Mass: 374.16666573
• SMILES: c12c(N3CC(N(Cc4cc(c(cc4)F)F)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20F2N6O/c19-14-2-1-12(7-15(14)20)8-25-4-5-26(9-13(25)3-6-27)18-16-17(22-10-21-16)23-11-24-18/h1-2,7,10-11,13,27H,3-6,8-9H2,(H,21,22,23,24)
• InChIKey: NAPHFKBHGDQZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3,4-difluorobenzyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.921202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.48373902
• LogD (pH = 7.4): 1.5459703
• Log P: 1.6925784
• Molar Refractivity: 98.2509 cm^3
• Polarizability: 36.631073 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -2.49
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5