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

• ChemBase编号: 839793
• 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(Cc1ncccc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-3-29-20-10-5-4-8-17(20)15-26-13-12-24-22(28)19(26)14-21(27)25(2)16-18-9-6-7-11-23-18/h4-11,19H,3,12-16H2,1-2H3,(H,24,28)
• InChIKey: RJIMXXQJVLZBTC-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-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.96
• LOG S: -2.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 110.7254 cm^3
• 极化性: 43.168 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
• Acid pKa: 13.904243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36463067
• LogD (pH = 7.4): 0.97568464
• Log P: 0.9926055