2-(5-fluoro-2-methoxyphenyl)-2-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}acetic acid

• ChemBase编号: 357610
• 分子式: C17H25FN2O5
• 平均质量: 356.3892032
• 单一同位素质量: 356.17475013
• SMILES: c1(C(N2CCN(CC2)CCOCCO)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H25FN2O5/c1-24-15-3-2-13(18)12-14(15)16(17(22)23)20-6-4-19(5-7-20)8-10-25-11-9-21/h2-3,12,16,21H,4-11H2,1H3,(H,22,23)
• InChIKey: GDBLPJZKBUDYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6999762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9892625
• LogD (pH = 7.4): -2.204459
• Log P: -1.9941123
• 摩尔折射率: 90.4961 cm^3
• 极化性: 35.164043 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.96
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 9