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

• ChemBase ID: 657799
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCN(CC1)C1CCOCC1)OC
• InChI: InChI=1S/C19H30N2O3S/c1-22-17-13-19(25-3)18(23-2)12-15(17)14-20-6-8-21(9-7-20)16-4-10-24-11-5-16/h12-13,16H,4-11,14H2,1-3H3
• InChIKey: VOZIZJYIXRZPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.029382
• LogD (pH = 7.4): 0.6577246
• Log P: 2.0358229
• Molar Refractivity: 104.8116 cm^3
• Polarizability: 40.951977 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -3.57
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6