4-(1H-pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 553770
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1cscc1
• InChI: InChI=1S/C15H17N3O3S/c19-13(10-12-2-9-22-11-12)17-7-3-15(4-8-17,14(20)21)18-6-1-5-16-18/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,20,21)
• InChIKey: GWWBROGICZQURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(3-thienylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.145982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3982857
• LogD (pH = 7.4): -2.0964243
• Log P: 0.97571856
• 摩尔折射率: 92.6358 cm^3
• 极化性: 31.191837 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4