2-chloro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide

• ChemBase ID: 260706
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)CCc2ccccc2)CCC(NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C16H21ClN2O2/c17-12-15(20)18-14-8-10-19(11-9-14)16(21)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
• InChIKey: GHXJJXADQHTRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
• Synonyms: 2-chloro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide

Database IDs

• MDL Number: MFCD18785441
• PubChem SID: 164316616
• PubChem CID: 52908125

CALCULATED PROPERTIES

• Acid pKa: 13.205208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2633395
• LogD (pH = 7.4): 1.2633399
• Log P: 1.2633405
• Molar Refractivity: 83.161 cm^3
• Polarizability: 32.267445 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%