2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase ID: 829915
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-19(2)16(21)10-13-17(22)18-7-8-20(13)11-12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: SQYSZZACPWNVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69674015
• LogD (pH = 7.4): -0.125528
• Log P: -0.110146284
• Molar Refractivity: 90.5065 cm^3
• Polarizability: 35.17725 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6