1-benzofuran-2-yl(piperidin-3-yl)methanol

• ChemBase ID: 282521
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1(oc2c(c1)cccc2)C(C1CNCCC1)O
• Canonical SMILES: OC(c1cc2c(o1)cccc2)C1CCCNC1
• InChI: InChI=1S/C14H17NO2/c16-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)17-13/h1-2,4,6,8,11,14-16H,3,5,7,9H2
• InChIKey: ZGCFKLXAAGUOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-yl(piperidin-3-yl)methanol
• IUPAC Traditional name: 1-benzofuran-2-yl(piperidin-3-yl)methanol
• Synonyms: 1-benzofuran-2-yl(piperidin-3-yl)methanol

Database IDs

• MDL Number: MFCD18089635
• PubChem SID: 180668052
• PubChem CID: 50990580

CALCULATED PROPERTIES

• Acid pKa: 13.120879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6854815
• LogD (pH = 7.4): -0.6080776
• Log P: 1.4907033
• Molar Refractivity: 66.1383 cm^3
• Polarizability: 27.186522 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%