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

• ChemBase编号: 436526
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H19N3O4/c17-11(3-1-2-10-8-14-15-9-10)16-6-4-13(20,5-7-16)12(18)19/h8-9,20H,1-7H2,(H,14,15)(H,18,19)
• InChIKey: BKZYOAWJMSZNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7711735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2705371
• LogD (pH = 7.4): -3.8106782
• Log P: -0.6450483
• 摩尔折射率: 71.7193 cm^3
• 极化性: 27.277287 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.85
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5