2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 554367
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: c12c(N3CC(N(CC3)C3CCN(CC3)C(C)C)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H31N7O/c1-14(2)24-6-3-15(4-7-24)26-9-8-25(11-16(26)5-10-27)19-17-18(21-12-20-17)22-13-23-19/h12-16,27H,3-11H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZTODGVARYLCWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-(9H-purin-6-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-isopropyl-4-piperidinyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021331
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0990634
• LogD (pH = 7.4): -1.7282
• Log P: 0.018868431
• Molar Refractivity: 107.824 cm^3
• Polarizability: 41.33678 Å^3
• Polar Surface Area: 84.41 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: 1.8
• LOG S: -2.45
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5