2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase ID: 714410
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-19-7-5-4-6-16(19)14-26-11-10-24-21(28)18(26)12-20(27)25(2)15-17-13-22-8-9-23-17/h4-9,13,18H,3,10-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: GJJVMFYUOYZKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81471866
• LogD (pH = 7.4): -0.24059388
• Log P: -0.2250669
• Molar Refractivity: 108.5685 cm^3
• Polarizability: 42.284874 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -1.39
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6