N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 115822
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: C(=O)(NCc1sccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1cccs1
• InChI: InChI=1S/C11H16N2OS/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10/h1-2,7,9,12H,3-6,8H2,(H,13,14)
• InChIKey: TWKQNGCHWLNHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(2-thienylmethyl)piperidine-4-carboxamide hydrochloride; N-(thien-2-ylmethyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444681; MFCD16661114
• PubChem SID: 162100461
• PubChem CID: 16228134

CALCULATED PROPERTIES

• Acid pKa: 15.518419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2916515
• LogD (pH = 7.4): -1.7072235
• Log P: 0.9343201
• Molar Refractivity: 61.2967 cm^3
• Polarizability: 23.880257 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.471
• Hydrophobicity(logP): 0.208

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl