2-(2-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 677745
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2cnccc2)CCN(Cc2cc(c(OCC(=O)N)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-25-18-11-15(4-5-17(18)26-14-19(20)24)13-22-7-9-23(10-8-22)16-3-2-6-21-12-16/h2-6,11-12H,7-10,13-14H2,1H3,(H2,20,24)
• InChIKey: XTKKCZGWFPCQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{2-methoxy-4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0133839
• LogD (pH = 7.4): 0.591465
• Log P: 0.7909081
• 摩尔折射率: 99.8256 cm^3
• 极化性: 38.257683 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 7