1-(2-fluorobenzoyl)piperidin-4-ol

• ChemBase ID: 273464
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C12H14FNO2/c13-11-4-2-1-3-10(11)12(16)14-7-5-9(15)6-8-14/h1-4,9,15H,5-8H2
• InChIKey: NWXSCKZCQOUNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorobenzoyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-fluorobenzoyl)piperidin-4-ol
• Synonyms: 1-[(2-fluorophenyl)carbonyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD11610947
• PubChem SID: 164329374
• PubChem CID: 20041710

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7319996
• LogD (pH = 7.4): 0.73199975
• Log P: 0.73199975
• Molar Refractivity: 58.8705 cm^3
• Polarizability: 21.969463 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.068

Product Information

• Purity: 95%