2,3-dimethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-1-en-4-yn-3-ol

• ChemBase ID: 211239
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(C(=C)C)(O)C
• Canonical SMILES: CC(=C)C(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C18H24N2O/c1-15(2)18(3,21)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17,21H,1,4-5,9,12-13H2,2-3H3
• InChIKey: ABKDBHRAGTZDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-1-en-4-yn-3-ol
• IUPAC Traditional name: 2,3-dimethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-1-en-4-yn-3-ol

Database IDs

• PubChem SID: 164267149
• PubChem CID: 4837905

CALCULATED PROPERTIES

• Acid pKa: 12.925256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87212664
• LogD (pH = 7.4): 2.4354706
• Log P: 2.7058
• Molar Refractivity: 86.8648 cm^3
• Polarizability: 33.46326 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