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

• ChemBase编号: 541045
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(c2c(O)cccc2)CCN(C(c2cc(cc(c2)OC)F)C(=O)O)CC1
• Canonical SMILES: COc1cc(F)cc(c1)C(N1CCN(CC1)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-26-15-11-13(10-14(20)12-15)18(19(24)25)22-8-6-21(7-9-22)16-4-2-3-5-17(16)23/h2-5,10-12,18,23H,6-9H2,1H3,(H,24,25)
• InChIKey: DFFXLHXEVMIVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-5-methoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-fluoro-5-methoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• 别名: (3-fluoro-5-methoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9005442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9929095
• LogD (pH = 7.4): -0.19285314
• Log P: 1.1404371
• 摩尔折射率: 95.6397 cm^3
• 极化性: 36.246246 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 2.44
• LOG S: -5.98
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5