4-(3-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}propyl)piperazin-2-one

• ChemBase ID: 348635
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(n(ccn1)CCCN1CC(=O)NCC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCCN1CCNC(=O)C1
• InChI: InChI=1S/C17H22N4OS/c1-23-15-5-3-14(4-6-15)17-19-8-12-21(17)10-2-9-20-11-7-18-16(22)13-20/h3-6,8,12H,2,7,9-11,13H2,1H3,(H,18,22)
• InChIKey: JQHUTUANIVQUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}propyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}propyl)piperazin-2-one
• Synonyms: 4-(3-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}propyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48955104
• LogD (pH = 7.4): 1.3897232
• Log P: 1.5332353
• Molar Refractivity: 105.489 cm^3
• Polarizability: 37.10926 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.34
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6