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

• ChemBase ID: 46295
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(C(=O)C)c(OCCC2CCNCC2)cccc1.Cl
• Canonical SMILES: CC(=O)c1ccccc1OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-12(17)14-4-2-3-5-15(14)18-11-8-13-6-9-16-10-7-13;/h2-5,13,16H,6-11H2,1H3;1H
• InChIKey: ZZILFXCGTOOUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(piperidin-4-yl)ethoxy]phenyl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{2-[2-(piperidin-4-yl)ethoxy]phenyl}ethanone hydrochloride
• Synonyms: 1-{2-[2-(4-Piperidinyl)ethoxy]phenyl}-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560182
• PubChem SID: 162051058
• PubChem CID: 56829827

CALCULATED PROPERTIES

• Acid pKa: 15.624946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3847282
• LogD (pH = 7.4): -0.8626993
• Log P: 1.844196
• Molar Refractivity: 72.5764 cm^3
• Polarizability: 28.432547 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false