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

• ChemBase编号: 772318
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(onc2CC)C)CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C17H22N4O4/c1-4-13-14(12(3)25-19-13)15(22)20-7-5-17(6-8-20,16(23)24)21-10-11(2)9-18-21/h9-10H,4-8H2,1-3H3,(H,23,24)
• InChIKey: KQJCEPYMGCHVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8165724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56939226
• LogD (pH = 7.4): -2.1338148
• Log P: 1.1245453
• 摩尔折射率: 102.3299 cm^3
• 极化性: 33.645267 Å^3
• 极化表面积: 101.46 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: 0.36
• LOG S: -2.03
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4