4,7-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]oct-2-yn-4-ol

• ChemBase ID: 212822
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(CCC(C)C)(O)C
• Canonical SMILES: CC(CCC(C#CCN1CCCCC1c1cccnc1)(O)C)C
• InChI: InChI=1S/C20H30N2O/c1-17(2)10-12-20(3,23)11-7-15-22-14-5-4-9-19(22)18-8-6-13-21-16-18/h6,8,13,16-17,19,23H,4-5,9-10,12,14-15H2,1-3H3
• InChIKey: FPZQVDCMRGOONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]oct-2-yn-4-ol
• IUPAC Traditional name: 4,7-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]oct-2-yn-4-ol

Database IDs

• PubChem SID: 164268732
• PubChem CID: 4965983

CALCULATED PROPERTIES

• Acid pKa: 13.50165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9303765
• LogD (pH = 7.4): 3.5053065
• Log P: 3.786676
• Molar Refractivity: 96.4433 cm^3
• Polarizability: 37.390717 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds