4-(3-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 726858
• 分子式: C17H17FN2O5
• 平均质量: 348.3256832
• 单一同位素质量: 348.11214987
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)ncoc1C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1ncoc1C)C(=O)O
• InChI: InChI=1S/C17H17FN2O5/c1-11-14(19-10-24-11)15(21)20-7-5-17(6-8-20,16(22)23)25-13-4-2-3-12(18)9-13/h2-4,9-10H,5-8H2,1H3,(H,22,23)
• InChIKey: QDWOAIUUMJHINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7347267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4656728
• LogD (pH = 7.4): -1.9915637
• Log P: 1.2995849
• 摩尔折射率: 84.7419 cm^3
• 极化性: 31.898693 Å^3
• 极化表面积: 92.87 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: 0.55
• LOG S: -2.21
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4