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

• ChemBase ID: 733444
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(N3CC(CO)(CCOc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)CCOc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-12-19(8-10-26-15-5-2-1-3-6-15)7-4-9-24(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: ILXYMDPFGJAKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.9035 cm^3
• Polarizability: 38.2354 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.840177
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9493504
• LogD (pH = 7.4): 2.055762
• Log P: 2.0605674

供应商提供(Chembridge)

• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -4.21