2-{[4-(piperidin-1-yl)but-2-yn-1-yl]oxy}ethan-1-ol

• ChemBase ID: 83350
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(CC#CCOCCO)CCCCC1
• Canonical SMILES: OCCOCC#CCN1CCCCC1
• InChI: InChI=1S/C11H19NO2/c13-9-11-14-10-5-4-8-12-6-2-1-3-7-12/h13H,1-3,6-11H2
• InChIKey: OJWJGBLTRWIARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(piperidin-1-yl)but-2-yn-1-yl]oxy}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(piperidin-1-yl)but-2-yn-1-yl]oxy}ethanol
• Synonyms: 2-[(4-piperidinobut-2-ynyl)oxy]ethan-1-ol

Database IDs

• MDL Number: MFCD00831174
• PubChem SID: 162070468
• PubChem CID: 1928411

CALCULATED PROPERTIES

• Acid pKa: 15.1188755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9258493
• LogD (pH = 7.4): -0.15329316
• Log P: 0.7773021
• Molar Refractivity: 58.0293 cm^3
• Polarizability: 22.001596 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true