1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 718756
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCN(CC1)CCn1ncnc1)OC
• InChI: InChI=1S/C18H27N5O2S/c1-24-16-11-18(26-3)17(25-2)10-15(16)12-22-6-4-21(5-7-22)8-9-23-14-19-13-20-23/h10-11,13-14H,4-9,12H2,1-3H3
• InChIKey: BNDJQQZPVWSOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3792778
• LogD (pH = 7.4): 1.2604891
• Log P: 1.6176981
• Molar Refractivity: 118.5026 cm^3
• Polarizability: 40.90835 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -1.41
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 8