1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine

• ChemBase ID: 578310
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C15H23ClN2O2/c1-4-17-5-7-18(8-6-17)11-12-9-13(16)10-14(19-2)15(12)20-3/h9-10H,4-8,11H2,1-3H3
• InChIKey: NXFDMGQIUDLIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23826
• LogD (pH = 7.4): 1.5358884
• Log P: 2.4072723
• Molar Refractivity: 83.1306 cm^3
• Polarizability: 32.438004 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -0.67
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2