1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 482141
• Molecular Formular: C16H25ClN2O2S
• Molecular Mass: 344.8999
• Monoisotopic Mass: 344.13252673
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C16H25ClN2O2S/c1-20-15-11-16(21-2)14(17)10-13(15)12-19-6-4-18(5-7-19)8-9-22-3/h10-11H,4-9,12H2,1-3H3
• InChIKey: XDZAKNJOQFPJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 1-(5-chloro-2,4-dimethoxybenzyl)-4-[2-(methylthio)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29701722
• LogD (pH = 7.4): 2.0682182
• Log P: 2.8428335
• Molar Refractivity: 95.5079 cm^3
• Polarizability: 37.356915 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.53
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7