1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 159202
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: c1c(ccc(c1)C(=O)C1CCN(CC1)C(=O)C)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H16ClNO2/c1-10(17)16-8-6-12(7-9-16)14(18)11-2-4-13(15)5-3-11/h2-5,12H,6-9H2,1H3
• InChIKey: BDXCKRRHAYAQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethanone
• Synonyms: 1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethan-1-one; 1-Acetyl-4-(4-chlorobenzoyl)piperidine; 1-[4-(4-chlorobenzoyl)-1-piperidinyl]ethanone; N-Acetyl-4-(4-chlorobenzoyl)piperidine

Database IDs

• CAS Number: 59084-15-0
• MDL Number: MFCD01566224
• PubChem SID: 162253337
• PubChem CID: 544682

CALCULATED PROPERTIES

• Acid pKa: 16.277025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8484575
• LogD (pH = 7.4): 1.8484582
• Log P: 1.8484582
• Molar Refractivity: 71.2631 cm^3
• Polarizability: 27.474533 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Light Yellow Oil
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A172043

Intermediate in the preparation of neuroleptics.