2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide

• ChemBase ID: 318610
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-16(21)10-15-17(22)19-5-6-20(15)11-12-7-13(23-2)9-14(8-12)24-3/h7-9,15H,4-6,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: DERKNGHYWKMQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46411568
• LogD (pH = 7.4): 0.011803955
• Log P: 0.022985607
• Molar Refractivity: 90.3584 cm^3
• Polarizability: 35.175804 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.58
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7