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

• ChemBase ID: 47084
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(c1ccc(OCC2CCNCC2)cc1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(16)13-2-4-14(5-3-13)17-10-12-6-8-15-9-7-12;/h2-5,12,15H,6-10H2,1H3;1H
• InChIKey: FCDDOOZGESLACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-4-ylmethoxy)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(piperidin-4-ylmethoxy)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-(4-Piperidinylmethoxy)phenyl]-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560968
• PubChem SID: 162051847
• PubChem CID: 56830980

CALCULATED PROPERTIES

• Acid pKa: 16.275723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7538399
• LogD (pH = 7.4): -1.2930691
• Log P: 1.477581
• Molar Refractivity: 67.8984 cm^3
• Polarizability: 26.58627 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false