2-[4-(4-cyanophenyl)piperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 625788
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(C(N2CCN(c3ccc(C#N)cc3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1ccc(cc1)C#N)C(=O)O)F
• InChI: InChI=1S/C20H20FN3O3/c1-27-18-7-4-15(21)12-17(18)19(20(25)26)24-10-8-23(9-11-24)16-5-2-14(13-22)3-6-16/h2-7,12,19H,8-11H2,1H3,(H,25,26)
• InChIKey: CZHZBEVVGPUQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyanophenyl)piperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(4-cyanophenyl)piperazin-1-yl](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [4-(4-cyanophenyl)piperazin-1-yl](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8842359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1548092
• LogD (pH = 7.4): -0.036099512
• Log P: 1.3084992
• 摩尔折射率: 99.3804 cm^3
• 极化性: 37.454704 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -4.91
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5