N-(piperidin-4-yl)thiophene-3-carboxamide hydrochloride

• ChemBase ID: 263281
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: c1(C(=O)NC2CCNCC2)cscc1.Cl
• Canonical SMILES: O=C(c1cscc1)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c13-10(8-3-6-14-7-8)12-9-1-4-11-5-2-9;/h3,6-7,9,11H,1-2,4-5H2,(H,12,13);1H
• InChIKey: VDCQFBMFGTYZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)thiophene-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)thiophene-3-carboxamide hydrochloride
• Synonyms: N-(piperidin-4-yl)thiophene-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD08752710
• PubChem SID: 164319191
• PubChem CID: 45787133

CALCULATED PROPERTIES

• Acid pKa: 15.070686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7484405
• LogD (pH = 7.4): -2.0641224
• Log P: 0.47176233
• Molar Refractivity: 57.2953 cm^3
• Polarizability: 21.843689 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%