4-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)piperazin-2-one

• ChemBase ID: 363687
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(c(n(c1)CCCN1CC(=O)NCC1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCCN2CCNC(=O)C2)cnc1c1ccccc1
• InChI: InChI=1S/C19H26N4OS/c1-25-13-8-17-19(16-6-3-2-4-7-16)21-15-23(17)11-5-10-22-12-9-20-18(24)14-22/h2-4,6-7,15H,5,8-14H2,1H3,(H,20,24)
• InChIKey: AQFSGIQCTUFOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}propyl)piperazin-2-one
• Synonyms: 4-(3-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15161054
• LogD (pH = 7.4): 1.6433703
• Log P: 1.7643133
• Molar Refractivity: 104.6311 cm^3
• Polarizability: 41.430267 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8