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

• ChemBase编号: 559949
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(ccc1)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-29-21-10-5-4-9-19(21)16-26-12-11-24-23(28)20(26)14-22(27)25-15-18-8-6-7-17(2)13-18/h4-10,13,20H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: KIBINXHEVSYXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8037848
• LogD (pH = 7.4): 2.4018068
• Log P: 2.4185514
• 摩尔折射率: 113.549 cm^3
• 极化性: 43.98704 Å^3
• 极化表面积: 70.67 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: 3.77
• LOG S: -1.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6