N-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylpropanamide

• ChemBase ID: 260750
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)CCl)CCC(NC(=O)CCc2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C16H21ClN2O2/c17-12-16(21)19-10-8-14(9-11-19)18-15(20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
• InChIKey: FAOLAOWVDJFROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylpropanamide
• IUPAC Traditional name: N-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylpropanamide
• Synonyms: N-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylpropanamide

Database IDs

• MDL Number: MFCD18838642
• PubChem SID: 164316660
• PubChem CID: 54592509

CALCULATED PROPERTIES

• Acid pKa: 15.165849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2633393
• LogD (pH = 7.4): 1.2633405
• Log P: 1.2633405
• Molar Refractivity: 83.161 cm^3
• Polarizability: 32.26745 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%