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

• ChemBase编号: 414656
• 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(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCN(CC1)c1ccncc1)C(=O)O)OC
• InChI: InChI=1S/C19H23N3O4/c1-25-15-4-3-5-16(26-2)17(15)18(19(23)24)22-12-10-21(11-13-22)14-6-8-20-9-7-14/h3-9,18H,10-13H2,1-2H3,(H,23,24)
• InChIKey: BEZIBVPOUXWFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0717261
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2137191
• LogD (pH = 7.4): 0.26679164
• Log P: 0.41434938
• 摩尔折射率: 97.7487 cm^3
• 极化性: 37.565006 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: 2.09
• LOG S: -5.66
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6