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

• ChemBase编号: 863587
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-N-(2-hydroxyethyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.271378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4193442
• LogD (pH = 7.4): 1.6524355
• Log P: 1.7529887
• 摩尔折射率: 113.5262 cm^3
• 极化性: 43.931355 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -0.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8