N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 279645
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: C(=O)(NCCc1sccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCCc1cccs1
• InChI: InChI=1S/C12H18N2OS/c15-12(10-3-6-13-7-4-10)14-8-5-11-2-1-9-16-11/h1-2,9-10,13H,3-8H2,(H,14,15)
• InChIKey: VLTDHLUJIQCQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: N-(2-thien-2-ylethyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444684
• PubChem SID: 164335555
• PubChem CID: 16228137

CALCULATED PROPERTIES

• Acid pKa: 15.814074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0029907
• LogD (pH = 7.4): -1.4185627
• Log P: 1.2229813
• Molar Refractivity: 66.1621 cm^3
• Polarizability: 25.718788 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%