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

• ChemBase ID: 783204
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-17-9-4-3-6-14(17)13-22-11-10-20-19(24)16(22)12-18(23)21-15-7-5-8-15/h3-4,6,9,15-16H,2,5,7-8,10-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: QNFKBUGNNUEFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53254604
• LogD (pH = 7.4): 1.0767033
• Log P: 1.09079
• Molar Refractivity: 95.7074 cm^3
• Polarizability: 37.43309 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: 2.26
• LOG S: -0.79
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5