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

• ChemBase ID: 251659
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)C)CCC(NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H15ClN2O2/c1-7(13)12-4-2-8(3-5-12)11-9(14)6-10/h8H,2-6H2,1H3,(H,11,14)
• InChIKey: RUVGABUBBZOSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-acetylpiperidin-4-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-acetylpiperidin-4-yl)-2-chloroacetamide
• Synonyms: 2-chloro-N-(1-acetylpiperidin-4-yl)acetamide

Database IDs

• MDL Number: MFCD12147349
• PubChem SID: 164307569
• PubChem CID: 43231112

CALCULATED PROPERTIES

• Acid pKa: 13.1097975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0155687
• LogD (pH = 7.4): -1.0155687
• Log P: -1.015568
• Molar Refractivity: 53.8381 cm^3
• Polarizability: 20.915354 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): -1.807

Product Information

• Purity: 95%