2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase ID: 251605
• Molecular Formular: C14H25ClN2O
• Molecular Mass: 272.8141
• Monoisotopic Mass: 272.16554111
• SMILES: N1(C2(CNC(=O)CCl)CCCCC2)CCCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C14H25ClN2O/c15-11-13(18)16-12-14(7-3-1-4-8-14)17-9-5-2-6-10-17/h1-12H2,(H,16,18)
• InChIKey: QURAHICPUHYPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• Synonyms: 2-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide

Database IDs

• MDL Number: MFCD08444134
• PubChem SID: 164307515
• PubChem CID: 9167432

CALCULATED PROPERTIES

• Acid pKa: 13.670378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.83194447
• LogD (pH = 7.4): 0.79993486
• Log P: 2.3227816
• Molar Refractivity: 75.1807 cm^3
• Polarizability: 29.616697 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%