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

• ChemBase ID: 563879
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-27-17-5-3-15(4-6-17)14-23-10-9-21-20(25)18(23)13-19(24)22-16-7-11-26-12-8-16/h3-6,16,18H,2,7-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: RYAHGCKGRAJBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5839156
• LogD (pH = 7.4): 0.118816786
• Log P: 0.14184298
• Molar Refractivity: 102.3707 cm^3
• Polarizability: 39.97939 Å^3
• Polar Surface Area: 79.9 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: 0.98
• LOG S: -1.23
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5