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

• ChemBase ID: 853216
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)20-16(22)10-14-18(23)19-8-9-21(14)11-13-6-5-7-15(24-3)17(13)25-4/h5-7,12,14H,8-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: CJQVZEUKUMTPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05317218
• LogD (pH = 7.4): 0.4317828
• Log P: 0.43956062
• Molar Refractivity: 94.7772 cm^3
• Polarizability: 37.013214 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: -0.07
• LOG S: -3.0
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7