2-(2,5-dimethoxyphenyl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 713045
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(N2CCN(c3ccncc3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCN(CC1)c1ccncc1)C(=O)O)OC
• InChI: InChI=1S/C19H23N3O4/c1-25-15-3-4-17(26-2)16(13-15)18(19(23)24)22-11-9-21(10-12-22)14-5-7-20-8-6-14/h3-8,13,18H,9-12H2,1-2H3,(H,23,24)
• InChIKey: JRCYJGOWSZGOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2,5-dimethoxyphenyl)(4-pyridin-4-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0612168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3066714
• LogD (pH = 7.4): 0.20134552
• Log P: 0.3860332
• 摩尔折射率: 97.7487 cm^3
• 极化性: 37.56381 Å^3
• 极化表面积: 75.13 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: 2.26
• LOG S: -5.81
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6