N-(2-ethylphenyl)-3-[2-(4-ethylpiperazin-1-yl)acetamido]benzamide

• ChemBase ID: 492626
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(Nc1c(CC)cccc1)c1cc(NC(=O)CN2CCN(CC2)CC)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)Nc1cccc(c1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C23H30N4O2/c1-3-18-8-5-6-11-21(18)25-23(29)19-9-7-10-20(16-19)24-22(28)17-27-14-12-26(4-2)13-15-27/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: GBBGVGJMMPBWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[2-(4-ethylpiperazin-1-yl)acetamido]benzamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[2-(4-ethylpiperazin-1-yl)acetamido]benzamide
• Synonyms: N-(2-ethylphenyl)-3-{[(4-ethylpiperazin-1-yl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0152739
• LogD (pH = 7.4): 2.759868
• Log P: 3.356257
• Molar Refractivity: 120.3244 cm^3
• Polarizability: 44.79944 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.71
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7