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

• ChemBase ID: 434844
• Molecular Formular: C19H26N2OS
• Molecular Mass: 330.48754
• Monoisotopic Mass: 330.17658446
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC2)CCSC)cc1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H26N2OS/c1-16-3-8-19(22-16)18-6-4-17(5-7-18)15-21-11-9-20(10-12-21)13-14-23-2/h3-8H,9-15H2,1-2H3
• InChIKey: FICNUOZYTNGSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 1-[4-(5-methyl-2-furyl)benzyl]-4-[2-(methylthio)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6969143
• LogD (pH = 7.4): 2.4655983
• Log P: 3.4611647
• Molar Refractivity: 100.4535 cm^3
• Polarizability: 40.08869 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -3.43
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 6