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

• ChemBase ID: 547235
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-15(21)10-13-17(22)19-8-9-20(13)11-12-6-5-7-14(23-2)16(12)24-3/h5-7,13H,4,8-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: HMMMJFMQTALEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3909145
• LogD (pH = 7.4): 0.014352308
• Log P: 0.022985607
• Molar Refractivity: 90.3584 cm^3
• Polarizability: 35.177483 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: 1.08
• LOG S: -0.05
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4