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

• ChemBase ID: 580981
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)CC
• InChI: InChI=1S/C18H27N3O4/c1-3-20(10-11-22)17(23)12-15-18(24)19-8-9-21(15)13-14-6-4-5-7-16(14)25-2/h4-7,15,22H,3,8-13H2,1-2H3,(H,19,24)
• InChIKey: CCXVFXSLTSOASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9300033
• LogD (pH = 7.4): -0.30403548
• Log P: -0.28576908
• Molar Refractivity: 95.0842 cm^3
• Polarizability: 36.956947 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.52
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8