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

• ChemBase编号: 538270
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCc1cscc1
• InChI: InChI=1S/C16H19N3O3S/c20-14(3-2-13-4-11-23-12-13)18-9-5-16(6-10-18,15(21)22)19-8-1-7-17-19/h1,4,7-8,11-12H,2-3,5-6,9-10H2,(H,21,22)
• InChIKey: OEVKGGLLOPVJLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5455437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54432404
• LogD (pH = 7.4): -1.9464458
• Log P: 1.2724173
• 摩尔折射率: 97.2368 cm^3
• 极化性: 33.020977 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5