2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)acetic acid

• ChemBase编号: 768916
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCN(C(C(=O)O)c3ccc(cc3)OC)CC2)nc(cnc1C)C
• Canonical SMILES: COc1ccc(cc1)C(N1CCN(CC1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-12-20-14(2)18(21-13)23-10-8-22(9-11-23)17(19(24)25)15-4-6-16(26-3)7-5-15/h4-7,12,17H,8-11H2,1-3H3,(H,24,25)
• InChIKey: PHQVXQUIJXKQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](4-methoxyphenyl)acetic acid
• 别名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](4-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.92638373
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1118935
• LogD (pH = 7.4): -1.2310079
• Log P: -1.110956
• 摩尔折射率: 98.6251 cm^3
• 极化性: 37.685047 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.18
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5