2-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

• ChemBase ID: 213426
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(c1ccccc1)(O)C
• Canonical SMILES: CC(c1ccccc1)(C#CCN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C21H24N2O/c1-21(24,19-10-3-2-4-11-19)13-8-16-23-15-6-5-12-20(23)18-9-7-14-22-17-18/h2-4,7,9-11,14,17,20,24H,5-6,12,15-16H2,1H3
• InChIKey: QEJMNZRTUNAIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol
• IUPAC Traditional name: 2-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

Database IDs

• PubChem SID: 164269336
• PubChem CID: 4967260

CALCULATED PROPERTIES

• Acid pKa: 12.753456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6581
• LogD (pH = 7.4): 3.202274
• Log P: 3.4556623
• Molar Refractivity: 98.0327 cm^3
• Polarizability: 37.781166 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds