1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}propan-1-one

• ChemBase ID: 27573
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CCOc2ccc(C(=O)CC)cc2)CCCCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C16H23NO2/c1-2-16(18)14-6-8-15(9-7-14)19-13-12-17-10-4-3-5-11-17/h6-9H,2-5,10-13H2,1H3
• InChIKey: PYULMQUYQWMIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}propan-1-one
• IUPAC Traditional name: 1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}propan-1-one
• Synonyms: 1-[4-(2-Piperidin-1-ylethoxy)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD02609610
• PubChem SID: 160990880
• PubChem CID: 209955

CALCULATED PROPERTIES

• Acid pKa: 16.861551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46601567
• LogD (pH = 7.4): 2.2312415
• Log P: 2.9427686
• Molar Refractivity: 77.712 cm^3
• Polarizability: 30.27378 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false