N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 675392
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N(C(=O)c1ccc(CN2CC(=O)NCC2)cc1)c1ncccc1OCC
• Canonical SMILES: CCOc1cccnc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H22N4O3/c1-2-26-16-4-3-9-21-18(16)22-19(25)15-7-5-14(6-8-15)12-23-11-10-20-17(24)13-23/h3-9H,2,10-13H2,1H3,(H,20,24)(H,21,22,25)
• InChIKey: RHZCIBVXTNBHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.470567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71967053
• LogD (pH = 7.4): 1.2902994
• Log P: 1.305641
• Molar Refractivity: 100.3371 cm^3
• Polarizability: 37.62078 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6