6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine

• ChemBase ID: 5489
• Molecular Formular: C22H20ClN5
• Molecular Mass: 389.8807
• Monoisotopic Mass: 389.14072335
• SMILES: Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2[nH]cnc12
• Canonical SMILES: Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
• InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine
• IUPAC Traditional name: 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine
• Synonyms: 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE

Database IDs

• PubChem SID: 160968917; 99444327
• PubChem CID: 16122633

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.429661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62674713
• LogD (pH = 7.4): 1.3599324
• Log P: 3.3959525
• Molar Refractivity: 121.6399 cm^3
• Polarizability: 44.56479 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.74
• LOG S: -5.21
• Solubility (Water): 2.43e-03 g/l

DETAILS

DrugBank - DB07856

Drug information: experimental