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

• ChemBase ID: 212204
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CCC)C
• Canonical SMILES: CCCC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C18H26N2O/c1-3-10-18(2,21)11-7-14-20-13-5-4-9-17(20)16-8-6-12-19-15-16/h6,8,12,15,17,21H,3-5,9-10,13-14H2,1-2H3
• InChIKey: IUAFISYSOJMBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268114
• PubChem CID: 4964383

CALCULATED PROPERTIES

• Acid pKa: 13.502611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1987879
• LogD (pH = 7.4): 2.7737184
• Log P: 3.055088
• Molar Refractivity: 87.2937 cm^3
• Polarizability: 33.700214 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds