3-benzyl-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 615327
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(Cc3ccccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)(Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H24N2O4/c1-3-16-17(14(2)26-21-16)18(23)22-11-7-10-20(13-22,19(24)25)12-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,24,25)
• InChIKey: JOEXEBXTYHPQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.518191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0068917
• LogD (pH = 7.4): 0.23635642
• Log P: 3.030656
• 摩尔折射率: 98.1648 cm^3
• 极化性: 36.820484 Å^3
• 极化表面积: 83.64 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: 1
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5