2-(5-fluoro-2-methoxyphenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 427514
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3ncccc3C)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1ncccc1C)C(=O)O)F
• InChI: InChI=1S/C20H24FN3O3/c1-14-4-3-7-22-17(14)13-23-8-10-24(11-9-23)19(20(25)26)16-12-15(21)5-6-18(16)27-2/h3-7,12,19H,8-11,13H2,1-2H3,(H,25,26)
• InChIKey: SFWYJJIXLKMUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2155579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19478092
• LogD (pH = 7.4): -0.39892837
• Log P: -0.17220604
• 摩尔折射率: 100.135 cm^3
• 极化性: 38.70366 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6