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

• ChemBase ID: 627278
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-21-13-9-8-10-18(21)17-26-15-14-24-23(28)20(26)16-22(27)25-19-11-6-4-3-5-7-12-19/h8-10,13,19-20H,2-7,11-12,14-17H2,1H3,(H,24,28)(H,25,27)
• InChIKey: BHHDOERUSFPCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3108208
• LogD (pH = 7.4): 2.8549786
• Log P: 2.8690648
• Molar Refractivity: 114.1114 cm^3
• Polarizability: 44.793495 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.5
• LOG S: -1.76
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5