1-[4-(piperidin-3-yloxy)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 47081
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(c1ccc(OC2CNCCC2)cc1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-10(15)11-4-6-12(7-5-11)16-13-3-2-8-14-9-13;/h4-7,13-14H,2-3,8-9H2,1H3;1H
• InChIKey: PJLWVXBHIHMPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-3-yloxy)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(piperidin-3-yloxy)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-(3-Piperidinyloxy)phenyl]-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560965
• PubChem SID: 162051844
• PubChem CID: 56830975

CALCULATED PROPERTIES

• Acid pKa: 16.271145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.671131
• LogD (pH = 7.4): -0.45487845
• Log P: 1.4743832
• Molar Refractivity: 62.8596 cm^3
• Polarizability: 24.742834 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false