2-(4-fluoro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 773489
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(C(N2CCN(c3ncccn3)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-25-14-11-12(18)3-4-13(14)15(16(23)24)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2-6,11,15H,7-10H2,1H3,(H,23,24)
• InChIKey: NRYBDKRBWGAGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-fluoro-2-methoxyphenyl)[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• 别名: (4-fluoro-2-methoxyphenyl)(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7748888
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.07241038
• LogD (pH = 7.4): -1.275837
• Log P: 0.26015356
• 摩尔折射率: 90.2691 cm^3
• 极化性: 33.888157 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: -6.11
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5