N-benzyl-N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 863587
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-18-7-5-6-10-20(18)17-25-12-11-24-23(29)21(25)15-22(28)26(13-14-27)16-19-8-3-2-4-9-19/h2-10,21,27H,11-17H2,1H3,(H,24,29)
• InChIKey: SDPQEALWVMLFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-benzyl-N-(2-hydroxyethyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4193442
• LogD (pH = 7.4): 1.6524355
• Log P: 1.7529887
• Molar Refractivity: 113.5262 cm^3
• Polarizability: 43.931355 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -0.79
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8