N-(piperidin-4-yl)-N-propylthiophene-2-carboxamide hydrochloride

• ChemBase ID: 240859
• Molecular Formular: C13H21ClN2OS
• Molecular Mass: 288.83664
• Monoisotopic Mass: 288.10631198
• SMILES: C(=O)(N(C1CCNCC1)CCC)c1sccc1.Cl
• Canonical SMILES: CCCN(C(=O)c1cccs1)C1CCNCC1.Cl
• InChI: InChI=1S/C13H20N2OS.ClH/c1-2-9-15(11-5-7-14-8-6-11)13(16)12-4-3-10-17-12;/h3-4,10-11,14H,2,5-9H2,1H3;1H
• InChIKey: BCINSVYLHQXYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)-N-propylthiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)-N-propylthiophene-2-carboxamide hydrochloride
• Synonyms: N-(piperidin-4-yl)-N-propylthiophene-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22392226
• PubChem SID: 164296769
• PubChem CID: 71756644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.512956
• LogD (pH = 7.4): -0.8280467
• Log P: 1.7072082
• Molar Refractivity: 71.2487 cm^3
• Polarizability: 27.360498 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%