N-[(3S)-piperidin-3-yl]acetamide hydrochloride

• ChemBase ID: 88925
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1CCC[C@@H](C1)NC(=O)C.Cl
• Canonical SMILES: CC(=O)N[C@H]1CCCNC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(10)9-7-3-2-4-8-5-7;/h7-8H,2-5H2,1H3,(H,9,10);1H/t7-;/m0./s1
• InChIKey: ZUALKEGNBNFYRR-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-piperidin-3-yl]acetamide hydrochloride
• IUPAC Traditional name: N-[(3S)-piperidin-3-yl]acetamide hydrochloride
• Synonyms: (3S)-3-Acetamidopiperidine hydrochloride; (3S)-3-(Acetylamino)piperidine hydrochloride; N-[(3S)-(Piperidin-3-yl)]acetamide hydrochloride

Database IDs

• PubChem SID: 162104661
• PubChem CID: 53256833

CALCULATED PROPERTIES

• Acid pKa: 16.106329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8812046
• LogD (pH = 7.4): -2.801413
• Log P: -0.70545113
• Molar Refractivity: 39.2982 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant