2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 337752
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)O
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C15H16FN3O3/c16-11-3-1-2-4-13(11)19-7-5-18(6-8-19)9-14-17-12(10-22-14)15(20)21/h1-4,10H,5-9H2,(H,20,21)
• InChIKey: IMMQYRHAVWTTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6240852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10583489
• LogD (pH = 7.4): -1.3294066
• Log P: 0.0059861243
• 摩尔折射率: 78.2863 cm^3
• 极化性: 29.152262 Å^3
• 极化表面积: 69.81 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: 1.78
• LOG S: -2.95
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4