N-(1-benzylpiperidin-4-yl)-2-chloropropanamide

• ChemBase ID: 85229
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N(C1CCN(CC1)Cc1ccccc1)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NC1CCN(CC1)Cc1ccccc1)Cl
• InChI: InChI=1S/C15H21ClN2O/c1-12(16)15(19)17-14-7-9-18(10-8-14)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,19)
• InChIKey: XWIKFLBCYBWMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-chloropropanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-chloropropanamide
• Synonyms: N1-(1-benzyl-4-piperidyl)-2-chloropropanamide; N-(1-benzylpiperidin-4-yl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD00832303
• PubChem SID: 162072345
• PubChem CID: 557632

CALCULATED PROPERTIES

• Acid pKa: 13.437812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92400813
• LogD (pH = 7.4): 0.8004647
• Log P: 2.050775
• Molar Refractivity: 78.6734 cm^3
• Polarizability: 30.723328 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%