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

• ChemBase ID: 46301
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C(=O)(c1ccc(cc1)OCCC1NCCCC1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-12(17)13-5-7-15(8-6-13)18-11-9-14-4-2-3-10-16-14;/h5-8,14,16H,2-4,9-11H2,1H3;1H
• InChIKey: ZSOWZRSADOKDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560188
• PubChem SID: 162051064
• PubChem CID: 56829839

CALCULATED PROPERTIES

• Acid pKa: 16.27597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2424545
• LogD (pH = 7.4): -0.5764089
• Log P: 1.9789116
• Molar Refractivity: 72.326 cm^3
• Polarizability: 28.429956 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