1-benzyl-3-(thiophen-2-yl)piperazine

• ChemBase ID: 116955
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: C1(c2sccc2)NCCN(C1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCNC(C1)c1cccs1
• InChI: InChI=1S/C15H18N2S/c1-2-5-13(6-3-1)11-17-9-8-16-14(12-17)15-7-4-10-18-15/h1-7,10,14,16H,8-9,11-12H2
• InChIKey: BBZZPAYGUJCNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(thiophen-2-yl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(thiophen-2-yl)piperazine
• Synonyms: 1-benzyl-3-(2-thienyl)piperazine

Database IDs

• MDL Number: MFCD21091954
• PubChem SID: 162102109
• PubChem CID: 66523638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09024349
• LogD (pH = 7.4): 1.4897715
• Log P: 3.0758357
• Molar Refractivity: 76.5288 cm^3
• Polarizability: 30.120613 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.301

Product Information

• Purity: 95+%