N-(2-hydroxyethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 710944
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)C
• InChI: InChI=1S/C17H25N3O4/c1-19(9-10-21)16(22)11-14-17(23)18-7-8-20(14)12-13-5-3-4-6-15(13)24-2/h3-6,14,21H,7-12H2,1-2H3,(H,18,23)
• InChIKey: CBYOJTGCUFSGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(2-hydroxyethyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3315934
• LogD (pH = 7.4): -0.66335285
• Log P: -0.64257705
• Molar Refractivity: 90.3356 cm^3
• Polarizability: 35.121426 Å^3
• Polar Surface Area: 82.11 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: -1.16
• LOG S: -1.97
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7