1-(4-chlorophenyl)-2-(piperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 121804
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: C(=O)(CN1CCCCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CN1CCCCC1.Cl
• InChI: InChI=1S/C13H16ClNO.ClH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;/h4-7H,1-3,8-10H2;1H
• InChIKey: WQZPOKNTQJGHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(piperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(piperidin-1-yl)ethanone hydrochloride
• Synonyms: 1-(4-chlorophenyl)-2-(piperidin-1-yl)ethanone hydrochloride

Database IDs

• PubChem SID: 162216157
• PubChem CID: 51051855

CALCULATED PROPERTIES

• Acid pKa: 17.00155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5487171
• LogD (pH = 7.4): 2.777466
• Log P: 2.8768027
• Molar Refractivity: 66.8366 cm^3
• Polarizability: 25.931795 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl