1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase ID: 367706
• Molecular Formular: C17H24N4S
• Molecular Mass: 316.46426
• Monoisotopic Mass: 316.17216779
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H24N4S/c1-19-8-7-18-17(19)14-21-11-9-20(10-12-21)13-15-3-5-16(22-2)6-4-15/h3-8H,9-14H2,1-2H3
• InChIKey: KJQBNIPRJLYBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(methylthio)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.029343499
• LogD (pH = 7.4): 1.9852613
• Log P: 2.292825
• Molar Refractivity: 95.2008 cm^3
• Polarizability: 36.767277 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -1.81
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5