N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 693939
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OCO2)cc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O5/c1-2-29-19-6-4-3-5-17(19)14-26-10-9-24-23(28)18(26)12-22(27)25-13-16-7-8-20-21(11-16)31-15-30-20/h3-8,11,18H,2,9-10,12-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: JBDIJKBQUSFPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9154371
• LogD (pH = 7.4): 1.5117077
• Log P: 1.5283635
• Molar Refractivity: 114.2747 cm^3
• Polarizability: 44.707077 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.83
• LOG S: -0.93
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6