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

• ChemBase ID: 410014
• Molecular Formular: C19H29N3O5
• Molecular Mass: 379.45066
• Monoisotopic Mass: 379.21072104
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H29N3O5/c1-21(10-11-25-2)17(23)12-15-19(24)20-8-9-22(15)13-14-6-5-7-16(26-3)18(14)27-4/h5-7,15H,8-13H2,1-4H3,(H,20,24)
• InChIKey: SPHFSJOEDRBGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61412555
• LogD (pH = 7.4): -0.16720481
• Log P: -0.15712179
• Molar Refractivity: 101.55 cm^3
• Polarizability: 39.566177 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -0.12
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6