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

• ChemBase ID: 159359
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1c(ccc(c1)C(=O)C1CCN(CC1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19NO2/c1-11-3-5-13(6-4-11)15(18)14-7-9-16(10-8-14)12(2)17/h3-6,14H,7-10H2,1-2H3
• InChIKey: PKWJZPGTKVWEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887352-19-4
• PubChem SID: 162253494
• PubChem CID: 21435128

CALCULATED PROPERTIES

• Acid pKa: 16.461363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7578342
• LogD (pH = 7.4): 1.7578349
• Log P: 1.7578349
• Molar Refractivity: 71.4995 cm^3
• Polarizability: 27.354303 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; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid