2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 719626
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(N2CCN(c3ccncc3)CC2)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCN(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-14-12-16(19(27-3)17(13-14)26-2)18(20(24)25)23-10-8-22(9-11-23)15-4-6-21-7-5-15/h4-7,12-13,18H,8-11H2,1-3H3,(H,24,25)
• InChIKey: QFVBAFPYSNUFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)(4-pyridin-4-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1550299
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8937582
• LogD (pH = 7.4): 0.62678957
• Log P: 0.85746
• 摩尔折射率: 102.7899 cm^3
• 极化性: 39.327293 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: 2.58
• LOG S: -6.18
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6