2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

• ChemBase ID: 186911
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(C)C
• Canonical SMILES: CC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C16H22N2O/c1-16(2,19)9-6-12-18-11-4-3-8-15(18)14-7-5-10-17-13-14/h5,7,10,13,15,19H,3-4,8,11-12H2,1-2H3
• InChIKey: PQTFYRDCILTAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

Database IDs

• PubChem SID: 164242821
• PubChem CID: 4209166

CALCULATED PROPERTIES

• Acid pKa: 13.825073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15922374
• LogD (pH = 7.4): 1.7691106
• Log P: 2.087997
• Molar Refractivity: 78.1687 cm^3
• Polarizability: 30.010532 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds