N-[2-(piperidin-3-yl)ethyl]acetamide hydrochloride

• ChemBase ID: 62941
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NCCC1CNCCC1)C.Cl
• Canonical SMILES: CC(=O)NCCC1CCCNC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-8(12)11-6-4-9-3-2-5-10-7-9;/h9-10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: CLTOQBYFVQFKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-3-yl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: N-[2-(piperidin-3-yl)ethyl]acetamide hydrochloride
• Synonyms: N-(2-Piperidin-3-yl-ethyl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21606192
• PubChem SID: 162028680
• PubChem CID: 71298914

CALCULATED PROPERTIES

• Acid pKa: 16.383432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4845307
• LogD (pH = 7.4): -2.9176152
• Log P: -0.25768465
• Molar Refractivity: 48.938 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false