2-ethyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazine

• ChemBase ID: 552704
• Molecular Formular: C17H28N2S
• Molecular Mass: 292.48262
• Monoisotopic Mass: 292.19731991
• SMILES: N1(C(CN(Cc2c(SC)cccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccccc1SC
• InChI: InChI=1S/C17H28N2S/c1-5-16-13-18(10-11-19(16)14(2)3)12-15-8-6-7-9-17(15)20-4/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: HFJMLHHOZRHOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-ethyl-1-isopropyl-4-{[2-(methylsulfanyl)phenyl]methyl}piperazine
• Synonyms: 2-ethyl-1-isopropyl-4-[2-(methylthio)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78189963
• LogD (pH = 7.4): 2.2277107
• Log P: 4.10246
• Molar Refractivity: 91.5199 cm^3
• Polarizability: 36.010918 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -3.15
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5