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

• ChemBase ID: 697935
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c(N3CC(CO)(CCCc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H25N5O/c26-13-20(9-4-8-16-6-2-1-3-7-16)10-5-11-25(12-20)19-17-18(22-14-21-17)23-15-24-19/h1-3,6-7,14-15,26H,4-5,8-13H2,(H,21,22,23,24)
• InChIKey: LWNYYCMWVFYQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-phenylpropyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-phenylpropyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• Synonyms: [3-(3-phenylpropyl)-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): 3.0748167
• LogD (pH = 7.4): 3.1812303
• Log P: 3.1860356
• Molar Refractivity: 103.0119 cm^3
• Polarizability: 39.322334 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -4.96
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6