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

• ChemBase编号: 761369
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccc(cc2)C)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ncoc1C)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-12-3-5-14(6-4-12)25-18(17(22)23)7-9-20(10-8-18)16(21)15-13(2)24-11-19-15/h3-6,11H,7-10H2,1-2H3,(H,22,23)
• InChIKey: LEDLWQCJJJAWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8395545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0062997695
• LogD (pH = 7.4): -1.5734665
• Log P: 1.6703043
• 摩尔折射率: 89.5667 cm^3
• 极化性: 33.87583 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: 0.91
• LOG S: -2.49
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4