2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 580130
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(c2ccncc2)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H22N4O4/c1-25-15-4-3-14(17(20-15)26-2)16(18(23)24)22-11-9-21(10-12-22)13-5-7-19-8-6-13/h3-8,16H,9-12H2,1-2H3,(H,23,24)
• InChIKey: JCKYIYIHZQZPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(4-pyridin-4-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 5.4183707
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.3112881
• LogD (pH = 7.4): 0.5406881
• Log P: 0.54672515
• 摩尔折射率: 96.2188 cm^3
• 极化性: 36.699448 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.56
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6