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

• ChemBase编号: 561208
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(N2CCN(c3ncccc3)CC2)C(=O)O)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(N1CCN(CC1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-15-7-5-6-14(18(15)26-2)17(19(23)24)22-12-10-21(11-13-22)16-8-3-4-9-20-16/h3-9,17H,10-13H2,1-2H3,(H,23,24)
• InChIKey: ZVIAGIOBRDCWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7142124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18780777
• LogD (pH = 7.4): -0.66385484
• Log P: 0.1827424
• 摩尔折射率: 98.0622 cm^3
• 极化性: 37.57056 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: 2.19
• LOG S: -5.75
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6