2-(4-methylpiperidin-1-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 235058
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: C(=O)(c1sccc1)CN1CCC(CC1)C.Cl
• Canonical SMILES: CC1CCN(CC1)CC(=O)c1cccs1.Cl
• InChI: InChI=1S/C12H17NOS.ClH/c1-10-4-6-13(7-5-10)9-11(14)12-3-2-8-15-12;/h2-3,8,10H,4-7,9H2,1H3;1H
• InChIKey: NKTJCUPSEXORTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)-1-(thiophen-2-yl)ethanone hydrochloride
• Synonyms: 2-(4-methylpiperidin-1-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196371
• PubChem SID: 164290968
• PubChem CID: 71755422

CALCULATED PROPERTIES

• Acid pKa: 15.903459
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0922914
• LogD (pH = 7.4): 2.3614795
• Log P: 2.4726584
• Molar Refractivity: 63.4703 cm^3
• Polarizability: 24.575052 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%