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

• ChemBase编号: 754434
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(C(=O)c2occc2)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C18H21N3O6/c1-25-14-6-5-12(16(19-14)26-2)15(18(23)24)20-7-9-21(10-8-20)17(22)13-4-3-11-27-13/h3-6,11,15H,7-10H2,1-2H3,(H,23,24)
• InChIKey: KJNDLZNOIFARMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.336086
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5800453
• LogD (pH = 7.4): -2.0601702
• Log P: 0.4275047
• 摩尔折射率: 95.2098 cm^3
• 极化性: 36.263466 Å^3
• 极化表面积: 105.34 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: 8
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.4
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6