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

• ChemBase ID: 795395
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H25N3O5/c1-24-14-5-3-4-12(16(14)25-2)11-20-8-6-19-17(23)13(20)10-15(22)18-7-9-21/h3-5,13,21H,6-11H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: XKHVHNVDNDXBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832988
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4378242
• LogD (pH = 7.4): -1.0325581
• Log P: -1.0239244
• Molar Refractivity: 91.9021 cm^3
• Polarizability: 35.830128 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.52
• LOG S: -1.77
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 8