1-[2-(piperidin-3-yloxy)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 47076
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(c(OC2CNCCC2)cccc1)C(=O)C.Cl
• Canonical SMILES: CC(=O)c1ccccc1OC1CCCNC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-10(15)12-6-2-3-7-13(12)16-11-5-4-8-14-9-11;/h2-3,6-7,11,14H,4-5,8-9H2,1H3;1H
• InChIKey: QCWYDHZFBSVXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-3-yloxy)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-3-yloxy)phenyl]ethanone hydrochloride
• Synonyms: 1-[2-(3-Piperidinyloxy)phenyl]-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560961
• PubChem SID: 162051839
• PubChem CID: 56830967

CALCULATED PROPERTIES

• Acid pKa: 15.618116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6660128
• LogD (pH = 7.4): -0.43124065
• Log P: 1.4743832
• Molar Refractivity: 62.8596 cm^3
• Polarizability: 24.745409 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