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

• ChemBase ID: 726053
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1c(OCC)cccc1
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OCC
• InChI: InChI=1S/C20H31N3O4/c1-3-26-13-7-10-21-19(24)14-17-20(25)22-11-12-23(17)15-16-8-5-6-9-18(16)27-4-2/h5-6,8-9,17H,3-4,7,10-15H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: OWFDWVFSMRXGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05049515
• LogD (pH = 7.4): 0.53438467
• Log P: 0.5504491
• Molar Refractivity: 104.5527 cm^3
• Polarizability: 40.70199 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: 2.43
• LOG S: -0.95
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7