1-(2-chloroacetyl)-N-(3-methylbutyl)piperidine-4-carboxamide

• ChemBase ID: 260751
• Molecular Formular: C13H23ClN2O2
• Molecular Mass: 274.78692
• Monoisotopic Mass: 274.14480567
• SMILES: N1(C(=O)CCl)CCC(C(=O)NCCC(C)C)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)NCCC(C)C
• InChI: InChI=1S/C13H23ClN2O2/c1-10(2)3-6-15-13(18)11-4-7-16(8-5-11)12(17)9-14/h10-11H,3-9H2,1-2H3,(H,15,18)
• InChIKey: USYXQUYXFYMEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-(3-methylbutyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-(3-methylbutyl)piperidine-4-carboxamide
• Synonyms: 1-(2-chloroacetyl)-N-(3-methylbutyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD18089372
• PubChem SID: 164316661
• PubChem CID: 50986566

CALCULATED PROPERTIES

• Acid pKa: 15.318806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0551683
• LogD (pH = 7.4): 1.0551698
• Log P: 1.0551698
• Molar Refractivity: 72.5355 cm^3
• Polarizability: 28.225214 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.179

Product Information

• Purity: 95%