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

• ChemBase编号: 699029
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H28N4O3/c1-3-29-20-9-5-4-8-18(20)16-26-12-11-24-22(28)19(26)13-21(27)25(2)15-17-7-6-10-23-14-17/h4-10,14,19H,3,11-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: YBVVTOFJYHXMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.89884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21455516
• LogD (pH = 7.4): 0.89260334
• Log P: 0.91113365
• 摩尔折射率: 111.2476 cm^3
• 极化性: 43.167152 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.96
• LOG S: -1.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6