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

• ChemBase编号: 864437
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1cnccn1)C(=O)O)OC
• InChI: InChI=1S/C18H22N4O4/c1-25-13-3-4-15(26-2)14(11-13)17(18(23)24)22-9-7-21(8-10-22)16-12-19-5-6-20-16/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,24)
• InChIKey: AVMMWQUJUVSRDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4943109
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1565043
• LogD (pH = 7.4): -2.1867192
• Log P: -0.9600182
• 摩尔折射率: 95.9053 cm^3
• 极化性: 36.6986 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.39
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6