2-(5-fluoro-2-methoxyphenyl)-2-(4-methanesulfonylpiperazin-1-yl)acetic acid

• ChemBase编号: 773649
• 分子式: C14H19FN2O5S
• 平均质量: 346.3744632
• 单一同位素质量: 346.09987094
• SMILES: S(=O)(=O)(N1CCN(C(c2c(ccc(c2)F)OC)C(=O)O)CC1)C
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)S(=O)(=O)C)C(=O)O)F
• InChI: InChI=1S/C14H19FN2O5S/c1-22-12-4-3-10(15)9-11(12)13(14(18)19)16-5-7-17(8-6-16)23(2,20)21/h3-4,9,13H,5-8H2,1-2H3,(H,18,19)
• InChIKey: IHVBKQZGVOLAJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5102525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8200458
• LogD (pH = 7.4): -3.2049687
• Log P: -0.78402746
• 摩尔折射率: 81.0325 cm^3
• 极化性: 32.206028 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -5.23
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4