N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 675392
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N(C(=O)c1ccc(CN2CC(=O)NCC2)cc1)c1ncccc1OCC
• Canonical SMILES: CCOc1cccnc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H22N4O3/c1-2-26-16-4-3-9-21-18(16)22-19(25)15-7-5-14(6-8-15)12-23-11-10-20-17(24)13-23/h3-9H,2,10-13H2,1H3,(H,20,24)(H,21,22,25)
• InChIKey: RHZCIBVXTNBHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(3-ethoxypyridin-2-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.470567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71967053
• LogD (pH = 7.4): 1.2902994
• Log P: 1.305641
• 摩尔折射率: 100.3371 cm^3
• 极化性: 37.62078 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6