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

• ChemBase编号: 411615
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1C)C)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H22N4O2/c1-13-3-4-15(14(2)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: ZFZZWTWHQSKQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6046449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19603035
• LogD (pH = 7.4): -0.23066078
• Log P: -0.19581655
• 摩尔折射率: 93.0613 cm^3
• 极化性: 35.154606 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4