2-[(1-methylpiperidin-4-yl)oxy]ethan-1-ol

• ChemBase ID: 243583
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: N1(CCC(CC1)OCCO)C
• Canonical SMILES: OCCOC1CCN(CC1)C
• InChI: InChI=1S/C8H17NO2/c1-9-4-2-8(3-5-9)11-7-6-10/h8,10H,2-7H2,1H3
• InChIKey: MBUGVOPCRLBUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methylpiperidin-4-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(1-methylpiperidin-4-yl)oxy]ethanol
• Synonyms: 2-[(1-methylpiperidin-4-yl)oxy]ethan-1-ol

Database IDs

• MDL Number: MFCD21092278
• PubChem SID: 164299493
• PubChem CID: 20593213

CALCULATED PROPERTIES

• Acid pKa: 15.120596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7373936
• LogD (pH = 7.4): -2.1418824
• Log P: -0.5387465
• Molar Refractivity: 44.7559 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.688

Product Information

• Purity: 95%