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

• ChemBase编号: 581262
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2CCC(n3ncc(c3)C)(C(=O)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C17H22N4O4/c1-4-13-19-12(3)14(25-13)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: SFQMAQKYVPVCLU-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-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7590778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2047665
• LogD (pH = 7.4): -2.739021
• Log P: 0.44457594
• 摩尔折射率: 100.7658 cm^3
• 极化性: 33.64827 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: -0.38
• LOG S: -2.71
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4