3-ethyl-N-(piperidin-4-yl)thiophene-2-carboxamide

• ChemBase ID: 242156
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: C(=O)(c1c(ccs1)CC)NC1CCNCC1
• Canonical SMILES: CCc1ccsc1C(=O)NC1CCNCC1
• InChI: InChI=1S/C12H18N2OS/c1-2-9-5-8-16-11(9)12(15)14-10-3-6-13-7-4-10/h5,8,10,13H,2-4,6-7H2,1H3,(H,14,15)
• InChIKey: QGBITSAUJCYPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-(piperidin-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N-(piperidin-4-yl)thiophene-2-carboxamide
• Synonyms: 3-ethyl-N-(piperidin-4-yl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD14656382
• PubChem SID: 164298066
• PubChem CID: 61389317

CALCULATED PROPERTIES

• Acid pKa: 14.845589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6580108
• LogD (pH = 7.4): -0.97369254
• Log P: 1.5621918
• Molar Refractivity: 66.7216 cm^3
• Polarizability: 25.43938 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%