N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 527174
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CN(C)C)(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C22H36N4O3/c1-6-29-19-10-8-7-9-17(19)14-26-12-11-23-21(28)18(26)13-20(27)24-15-22(2,3)16-25(4)5/h7-10,18H,6,11-16H2,1-5H3,(H,23,28)(H,24,27)
• InChIKey: PANOHJJGVDGEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7009687
• LogD (pH = 7.4): -0.6985231
• Log P: 1.2309363
• Molar Refractivity: 115.539 cm^3
• Polarizability: 45.207542 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: 0.28
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7