2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 117594
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=O)(c1sccc1)CN1CCNCC1
• Canonical SMILES: O=C(c1cccs1)CN1CCNCC1
• InChI: InChI=1S/C10H14N2OS/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,11H,3-6,8H2
• InChIKey: JEEBHWUXOPEMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethanone
• Synonyms: 2-piperazin-1-yl-1-(2-thienyl)ethanone dihydrochloride

Database IDs

• PubChem SID: 162107186
• PubChem CID: 28264873

CALCULATED PROPERTIES

• Acid pKa: 15.887021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2890673
• LogD (pH = 7.4): -0.909074
• Log P: 0.79934484
• Molar Refractivity: 57.5351 cm^3
• Polarizability: 22.424006 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.053

Product Information

• Purity: 95+%
• Salt Data: 2 HCl