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

• ChemBase ID: 46299
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C(=O)(c1ccc(cc1)OCCC1CCNCC1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-12(17)14-2-4-15(5-3-14)18-11-8-13-6-9-16-10-7-13;/h2-5,13,16H,6-11H2,1H3;1H
• InChIKey: GZCZMSXEKYFHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560186
• PubChem SID: 162051062
• PubChem CID: 56829835

CALCULATED PROPERTIES

• Acid pKa: 16.276026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3873898
• LogD (pH = 7.4): -0.9309998
• Log P: 1.844196
• Molar Refractivity: 72.5764 cm^3
• Polarizability: 28.429958 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