4-(4-methyl-1H-pyrazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 628151
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)c1ccncc1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-12-10-17-19(11-12)15(14(20)21)4-8-18(9-5-15)13-2-6-16-7-3-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: ZMWNOLWTLGQPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-pyridin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6705098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11004636
• LogD (pH = 7.4): 0.08608002
• Log P: 0.10669562
• 摩尔折射率: 89.9197 cm^3
• 极化性: 29.586973 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.89
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3