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

• ChemBase ID: 710364
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O5/c1-29-19-7-3-5-16(21(19)30-2)15-26-11-9-25-22(28)18(26)13-20(27)24-10-12-31-17-6-4-8-23-14-17/h3-8,14,18H,9-13,15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CFCJAHOIBHAOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592911
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.39062837
• LogD (pH = 7.4): 0.082955554
• Log P: 0.09255483
• Molar Refractivity: 114.0051 cm^3
• Polarizability: 44.559803 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.79
• LOG S: -0.75
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 8