4-hydroxy-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 834778
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(O)C(=O)O)n1cccn1
• InChI: InChI=1S/C13H19N3O4/c1-2-10(16-7-3-6-14-16)11(17)15-8-4-13(20,5-9-15)12(18)19/h3,6-7,10,20H,2,4-5,8-9H2,1H3,(H,18,19)
• InChIKey: CNSTWGRHHGOBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(pyrazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.3283288
• LogD (pH = 7.4): -3.7313323
• Log P: -0.51490283
• 摩尔折射率: 81.5282 cm^3
• 极化性: 27.277895 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.547071
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.59
• LOG S: -2.06
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5