1-phenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol

• ChemBase ID: 213599
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H22N2O/c23-20(17-8-2-1-3-9-17)12-7-15-22-14-5-4-11-19(22)18-10-6-13-21-16-18/h1-3,6,8-10,13,16,19-20,23H,4-5,11,14-15H2
• InChIKey: ZDUIFRUINDFUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol
• IUPAC Traditional name: 1-phenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol

Database IDs

• PubChem SID: 164269509
• PubChem CID: 4868551

CALCULATED PROPERTIES

• Acid pKa: 12.874403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4063638
• LogD (pH = 7.4): 2.9346309
• Log P: 3.1750855
• Molar Refractivity: 93.3945 cm^3
• Polarizability: 35.93576 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