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

• ChemBase编号: 834308
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-12-18-11(2)13(24-12)14(21)19-9-5-16(6-10-19,15(22)23)20-8-4-7-17-20/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: FLVIKMZBTWXYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.659058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8182627
• LogD (pH = 7.4): -3.294109
• Log P: -0.0896539
• 摩尔折射率: 95.7246 cm^3
• 极化性: 31.897346 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: -0.84
• LOG S: -2.22
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4