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

• ChemBase编号: 771869
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2nonc2C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1nonc1C)C(=O)O
• InChI: InChI=1S/C14H17N5O4/c1-9-7-15-19(8-9)14(13(21)22)3-5-18(6-4-14)12(20)11-10(2)16-23-17-11/h7-8H,3-6H2,1-2H3,(H,21,22)
• InChIKey: CIKKZUFJIWEVLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7423692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.93209
• LogD (pH = 7.4): -3.4571097
• Log P: -0.26878893
• 摩尔折射率: 91.1099 cm^3
• 极化性: 29.274878 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.11
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3