[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 267586
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(C(=O)N2CC(CO)CCC2)oc(cc1)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(o1)C
• InChI: InChI=1S/C12H17NO3/c1-9-4-5-11(16-9)12(15)13-6-2-3-10(7-13)8-14/h4-5,10,14H,2-3,6-8H2,1H3
• InChIKey: TYULYZKVMPRXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanol
• Synonyms: {1-[(5-methylfuran-2-yl)carbonyl]piperidin-3-yl}methanol

Database IDs

• MDL Number: MFCD12143786
• PubChem SID: 164323496
• PubChem CID: 43403302

CALCULATED PROPERTIES

• Acid pKa: 15.430611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35126325
• LogD (pH = 7.4): 0.35126328
• Log P: 0.35126328
• Molar Refractivity: 60.9139 cm^3
• Polarizability: 22.777447 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%