2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 642464
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-18-7-5-16(6-8-18)15-25-11-10-23-21(27)19(25)12-20(26)24-14-17-4-3-9-22-13-17/h3-9,13,19H,2,10-12,14-15H2,1H3,(H,23,27)(H,24,26)
• InChIKey: ORBZPFRARSMPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14945284
• LogD (pH = 7.4): 0.66038793
• Log P: 0.68745756
• Molar Refractivity: 106.3509 cm^3
• Polarizability: 41.32702 Å^3
• Polar Surface Area: 83.56 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: 1.77
• LOG S: -1.53
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6