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

• ChemBase编号: 834483
• 分子式: C14H17FN2O4
• 平均质量: 296.2941832
• 单一同位素质量: 296.11723525
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C14H17FN2O4/c1-21-10-3-2-9(11(15)6-10)8-17-5-4-16-14(20)12(17)7-13(18)19/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: FKIOCWZSJAWPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC传统名: {1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• 别名: [1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.014104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5930548
• LogD (pH = 7.4): -2.7718353
• Log P: -1.3748206
• 摩尔折射率: 72.6441 cm^3
• 极化性: 28.043552 Å^3
• 极化表面积: 78.87 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: -0.28
• LOG S: -2.43
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5