1-propyl-3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride

• ChemBase ID: 62549
• Molecular Formular: C18H23ClN2OS
• Molecular Mass: 350.90602
• Monoisotopic Mass: 350.12196205
• SMILES: C1(=O)N(CCNC1Cc1ccc(c2sccc2)cc1)CCC.Cl
• Canonical SMILES: CCCN1CCNC(C1=O)Cc1ccc(cc1)c1cccs1.Cl
• InChI: InChI=1S/C18H22N2OS.ClH/c1-2-10-20-11-9-19-16(18(20)21)13-14-5-7-15(8-6-14)17-4-3-12-22-17;/h3-8,12,16,19H,2,9-11,13H2,1H3;1H
• InChIKey: UGFAQRPPPTTXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-propyl-3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride
• Synonyms: 1-Propyl-3-(4-thiophen-2-yl-benzyl)-piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21606014
• PubChem SID: 162028288
• PubChem CID: 71298757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9152453
• LogD (pH = 7.4): 3.1740649
• Log P: 3.2827837
• Molar Refractivity: 90.8362 cm^3
• Polarizability: 36.689384 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false