1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 743577
• Molecular Formular: C16H28N2S2
• Molecular Mass: 312.53692
• Monoisotopic Mass: 312.16939091
• SMILES: s1c(ccc1CC(C)C)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C16H28N2S2/c1-14(2)12-15-4-5-16(20-15)13-18-8-6-17(7-9-18)10-11-19-3/h4-5,14H,6-13H2,1-3H3
• InChIKey: JARCXNWNCWLICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 1-[(5-isobutyl-2-thienyl)methyl]-4-[2-(methylthio)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6975487
• LogD (pH = 7.4): 3.471386
• Log P: 4.28903
• Molar Refractivity: 93.3965 cm^3
• Polarizability: 36.38949 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.33
• LOG S: -3.31
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7