4-methyl-1-[2-(pyridin-3-yl)piperidin-1-yl]oct-2-yn-4-ol

• ChemBase ID: 211248
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CCCC)C
• Canonical SMILES: CCCCC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C19H28N2O/c1-3-4-11-19(2,22)12-8-15-21-14-6-5-10-18(21)17-9-7-13-20-16-17/h7,9,13,16,18,22H,3-6,10-11,14-15H2,1-2H3
• InChIKey: BCQGGNURBLYCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267158
• PubChem CID: 4837927

CALCULATED PROPERTIES

• Log P: 3.4996567
• Molar Refractivity: 91.8947 cm^3
• Polarizability: 35.54538 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.502131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.643357
• LogD (pH = 7.4): 3.2182872

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds