2-(5-fluoro-2-methoxyphenyl)-2-(4-methyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 847026
• 分子式: C14H17FN2O4
• 平均质量: 296.2941832
• 单一同位素质量: 296.11723525
• SMILES: N1(C(c2c(ccc(c2)F)OC)C(=O)O)CC(=O)N(CC1)C
• Canonical SMILES: COc1ccc(cc1C(N1CCN(C(=O)C1)C)C(=O)O)F
• InChI: InChI=1S/C14H17FN2O4/c1-16-5-6-17(8-12(16)18)13(14(19)20)10-7-9(15)3-4-11(10)21-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,20)
• InChIKey: ZXFSCMPGSZYQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)(4-methyl-3-oxopiperazin-1-yl)acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)(4-methyl-3-oxopiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.589314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.255232
• LogD (pH = 7.4): -2.7583978
• Log P: -0.17955545
• 摩尔折射率: 72.8414 cm^3
• 极化性: 28.042013 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.01
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4