1-{2-[2-(piperidin-3-yl)ethoxy]phenyl}ethan-1-one hydrochloride

• ChemBase ID: 46296
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(C(=O)C)c(OCCC2CNCCC2)cccc1.Cl
• Canonical SMILES: CC(=O)c1ccccc1OCCC1CCCNC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-12(17)14-6-2-3-7-15(14)18-10-8-13-5-4-9-16-11-13;/h2-3,6-7,13,16H,4-5,8-11H2,1H3;1H
• InChIKey: OPDJFLNDFBACNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(piperidin-3-yl)ethoxy]phenyl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{2-[2-(piperidin-3-yl)ethoxy]phenyl}ethanone hydrochloride
• Synonyms: 1-{2-[2-(3-Piperidinyl)ethoxy]phenyl}-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560183
• PubChem SID: 162051059
• PubChem CID: 56829829

CALCULATED PROPERTIES

• Acid pKa: 15.624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.310201
• LogD (pH = 7.4): -0.87476057
• Log P: 1.9221497
• Molar Refractivity: 72.4994 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