2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(3-fluoro-5-methoxyphenyl)acetic acid

• ChemBase编号: 633792
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(N2CCN(C(c3cc(cc(c3)OC)F)C(=O)O)CC2)nc(cnc1C)C
• Canonical SMILES: COc1cc(F)cc(c1)C(N1CCN(CC1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-12-11-21-13(2)18(22-12)24-6-4-23(5-7-24)17(19(25)26)14-8-15(20)10-16(9-14)27-3/h8-11,17H,4-7H2,1-3H3,(H,25,26)
• InChIKey: VRUBSYIMIKKAGN-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-(3-fluoro-5-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](3-fluoro-5-methoxyphenyl)acetic acid
• 别名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](3-fluoro-5-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7284422
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40980947
• LogD (pH = 7.4): -1.5886635
• Log P: -0.14835872
• 摩尔折射率: 98.8415 cm^3
• 极化性: 37.39724 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: 2.81
• LOG S: -6.4
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5