2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 432490
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccncc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-19-6-4-3-5-17(19)15-25-12-11-23-21(27)18(25)13-20(26)24-14-16-7-9-22-10-8-16/h3-10,18H,2,11-15H2,1H3,(H,23,27)(H,24,26)
• InChIKey: VZFMOGZNGGFCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.865115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.016879229
• LogD (pH = 7.4): 0.66986126
• Log P: 0.68745756
• 摩尔折射率: 106.3509 cm^3
• 极化性: 41.327007 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -0.78
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6