N-[1-(2-chloroacetyl)piperidin-4-yl]-2-methylbenzamide

• ChemBase ID: 260753
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: C(=O)(NC1CCN(C(=O)CCl)CC1)c1c(C)cccc1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C15H19ClN2O2/c1-11-4-2-3-5-13(11)15(20)17-12-6-8-18(9-7-12)14(19)10-16/h2-5,12H,6-10H2,1H3,(H,17,20)
• InChIKey: BZCAHZKZWYJLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chloroacetyl)piperidin-4-yl]-2-methylbenzamide
• IUPAC Traditional name: N-[1-(2-chloroacetyl)piperidin-4-yl]-2-methylbenzamide
• Synonyms: N-[1-(2-chloroacetyl)piperidin-4-yl]-2-methylbenzamide

Database IDs

• MDL Number: MFCD17976966
• PubChem SID: 164316663
• PubChem CID: 50987635

CALCULATED PROPERTIES

• Acid pKa: 15.425289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3520253
• LogD (pH = 7.4): 1.3520278
• Log P: 1.3520279
• Molar Refractivity: 79.5498 cm^3
• Polarizability: 30.146786 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%