[3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol

• ChemBase ID: 427990
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12c(N3CC(CCc4ccccc4)(CO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-12-19(9-7-15-5-2-1-3-6-15)8-4-10-24(11-19)18-16-17(21-13-20-16)22-14-23-18/h1-3,5-6,13-14,25H,4,7-12H2,(H,20,21,22,23)
• InChIKey: AUBAGAPQXUFOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• Synonyms: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6302483
• LogD (pH = 7.4): 2.7366617
• Log P: 2.741467
• Molar Refractivity: 98.4109 cm^3
• Polarizability: 37.479736 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -4.49
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5