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

• ChemBase编号: 542660
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCN(CC1)c1cnccn1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O4/c1-13-10-14(18(27-3)15(11-13)26-2)17(19(24)25)23-8-6-22(7-9-23)16-12-20-4-5-21-16/h4-5,10-12,17H,6-9H2,1-3H3,(H,24,25)
• InChIKey: LOCKMVWCCASPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.0817478
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.009667
• LogD (pH = 7.4): -1.2244062
• Log P: -1.0069178
• 摩尔折射率: 100.9465 cm^3
• 极化性: 38.459866 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: 2.07
• LOG S: -5.75
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6