1-[(5-phenylthiophen-2-yl)methyl]piperazine

• ChemBase ID: 255263
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: s1c(ccc1CN1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C15H18N2S/c1-2-4-13(5-3-1)15-7-6-14(18-15)12-17-10-8-16-9-11-17/h1-7,16H,8-12H2
• InChIKey: ICTGLJZWSFWSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-phenylthiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-phenylthiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(5-phenylthien-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD09971507
• PubChem SID: 164311173
• PubChem CID: 42884772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33119002
• LogD (pH = 7.4): 1.0210865
• Log P: 2.935527
• Molar Refractivity: 77.1663 cm^3
• Polarizability: 31.533236 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%