2-chloro-N-(1-ethylpiperidin-4-yl)acetamide hydrochloride

• ChemBase ID: 251613
• Molecular Formular: C9H18Cl2N2O
• Molecular Mass: 241.15802
• Monoisotopic Mass: 240.07961857
• SMILES: N1(CCC(NC(=O)CCl)CC1)CC.Cl
• Canonical SMILES: CCN1CCC(CC1)NC(=O)CCl.Cl
• InChI: InChI=1S/C9H17ClN2O.ClH/c1-2-12-5-3-8(4-6-12)11-9(13)7-10;/h8H,2-7H2,1H3,(H,11,13);1H
• InChIKey: GQYJGXAYNUKJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08457586
• PubChem SID: 164307523
• PubChem CID: 16370606

CALCULATED PROPERTIES

• Acid pKa: 13.406587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0016196
• LogD (pH = 7.4): -1.3431553
• Log P: 0.11434563
• Molar Refractivity: 54.3155 cm^3
• Polarizability: 21.15743 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.122

Product Information

• Purity: 95%
• Salt Data: HCl