4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylpiperazin-2-one

• ChemBase ID: 379897
• Molecular Formular: C20H23ClN2O3
• Molecular Mass: 374.86122
• Monoisotopic Mass: 374.13972029
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OCC)Cl)CC1)c1ccccc1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H23ClN2O3/c1-3-26-19-12-17(21)15(11-18(19)25-2)13-22-9-10-23(20(24)14-22)16-7-5-4-6-8-16/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: ULJOLJYPLFPKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• Synonyms: 4-(2-chloro-4-ethoxy-5-methoxybenzyl)-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.532835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0871775
• LogD (pH = 7.4): 3.1639075
• Log P: 3.164979
• Molar Refractivity: 102.5893 cm^3
• Polarizability: 39.868397 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -5.19
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6