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

• ChemBase ID: 47083
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(c1ccc(OCC2CNCCC2)cc1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(16)13-4-6-14(7-5-13)17-10-12-3-2-8-15-9-12;/h4-7,12,15H,2-3,8-10H2,1H3;1H
• InChIKey: IRLJMTZYNSMYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560967
• PubChem SID: 162051846
• PubChem CID: 56830978

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.96453977
• Log P: 1.5191377
• Molar Refractivity: 67.7996 cm^3
• Polarizability: 26.586267 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.27567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.697685

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false