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

• ChemBase编号: 767627
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(onc2C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-10-8-17-20(9-10)16(15(22)23)4-6-19(7-5-16)14(21)13-11(2)18-24-12(13)3/h8-9H,4-7H2,1-3H3,(H,22,23)
• InChIKey: WYZWBDNFGNQWRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8750045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.212856
• LogD (pH = 7.4): -2.8058977
• Log P: 0.4240095
• 摩尔折射率: 97.703 cm^3
• 极化性: 31.821926 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.79
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3