2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid

• ChemBase编号: 837715
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1CC(N(CC1)C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(C1)C)C)c1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-14-11-23(8-7-22(14)2)12-16-9-15(17-10-20-5-6-21-17)3-4-18(16)26-13-19(24)25/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,24,25)
• InChIKey: LTKOINPGLFTRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: {2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-pyrazin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2296531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6356226
• LogD (pH = 7.4): -1.6712301
• Log P: -1.6353443
• 摩尔折射率: 98.0678 cm^3
• 极化性: 39.563637 Å^3
• 极化表面积: 78.79 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: 0.04
• LOG S: -3.9
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6