2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 662916
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C21H33N3O4/c1-4-27-19-9-6-5-8-17(19)15-24-12-11-23-21(26)18(24)14-20(25)22-10-7-13-28-16(2)3/h5-6,8-9,16,18H,4,7,10-15H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: JPYNJZZTZNLPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-isopropoxypropyl)acetamide
• Synonyms: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isopropoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36607987
• LogD (pH = 7.4): 0.9509597
• Log P: 0.9670241
• Molar Refractivity: 108.9715 cm^3
• Polarizability: 42.540222 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -1.31
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8