2-(2-ethoxypyridin-3-yl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 624609
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(N2CCN(c3ccncc3)CC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCN(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-2-25-17-15(4-3-7-20-17)16(18(23)24)22-12-10-21(11-13-22)14-5-8-19-9-6-14/h3-9,16H,2,10-13H2,1H3,(H,23,24)
• InChIKey: GJCOYQVSDMDANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-ethoxypyridin-3-yl)[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2-ethoxypyridin-3-yl)(4-pyridin-4-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6541262
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1221691
• LogD (pH = 7.4): 0.45782962
• Log P: 0.45967516
• 摩尔折射率: 94.1907 cm^3
• 极化性: 35.99316 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.49
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6