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

• ChemBase编号: 489275
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-15(5-4-14-3-1-8-18-13-14)20-11-6-17(7-12-20,16(23)24)21-10-2-9-19-21/h1-3,8-10,13H,4-7,11-12H2,(H,23,24)
• InChIKey: KSLBYYOQIUGUCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5509918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2337023
• LogD (pH = 7.4): -2.7696905
• Log P: -0.6182978
• 摩尔折射率: 97.9741 cm^3
• 极化性: 33.438232 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 0.61
• LOG S: -0.82
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5