1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 710199
• 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)Cc2c(onc2C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-11-9-18-21(10-11)17(16(23)24)4-6-20(7-5-17)15(22)8-14-12(2)19-25-13(14)3/h9-10H,4-8H2,1-3H3,(H,23,24)
• InChIKey: ZYBZBSDDDFWQRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7726202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3369834
• LogD (pH = 7.4): -2.8761647
• Log P: 0.28867748
• 摩尔折射率: 101.7544 cm^3
• 极化性: 33.84173 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: 0.83
• LOG S: -2.44
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4