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

• ChemBase编号: 475030
• 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(c2ncccc2)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-25-15-7-6-13(17(20-15)26-2)16(18(23)24)22-11-9-21(10-12-22)14-5-3-4-8-19-14/h3-8,16H,9-12H2,1-2H3,(H,23,24)
• InChIKey: PVOCHJNRKBQHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.03
• LOG S: -5.62
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): 0.34125876
• LogD (pH = 7.4): -0.74394804
• Log P: 0.22770585
• 摩尔折射率: 96.5323 cm^3
• 极化性: 36.703743 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
• Acid pKa: 5.1174426
• 质子受体: 8
• 质子供体: 1