ethyl 2-(4-{[4-(pyridin-4-yl)piperazine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 428788
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H24N4O3/c1-2-27-19(25)15-16-3-5-17(6-4-16)22-20(26)24-13-11-23(12-14-24)18-7-9-21-10-8-18/h3-10H,2,11-15H2,1H3,(H,22,26)
• InChIKey: UKFWGUDCYFJIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[4-(pyridin-4-yl)piperazine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[4-(pyridin-4-yl)piperazine-1-carbonylamino]phenyl}acetate
• 别名: ethyl (4-{[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]amino}phenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.393619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0028498
• LogD (pH = 7.4): 1.151162
• Log P: 1.9857805
• 摩尔折射率: 104.6081 cm^3
• 极化性: 39.108948 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6