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

• ChemBase ID: 258306
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(Cc2ccccc2)CCC(NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19ClN2O/c15-10-14(18)16-13-6-8-17(9-7-13)11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,18)
• InChIKey: VYBZXLPMMFDJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-chloroacetamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01480527
• PubChem SID: 164314216
• PubChem CID: 7131072

CALCULATED PROPERTIES

• Acid pKa: 13.43008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4927725
• LogD (pH = 7.4): 0.23170036
• Log P: 1.4820108
• Molar Refractivity: 74.1795 cm^3
• Polarizability: 28.881912 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%