4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 689118
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)14-11(9-17-18-14)10-19-8-4-2-6-13(19)12-5-1-3-7-16-12/h1,3,5,7,9,13H,2,4,6,8,10H2,(H,17,18)(H,20,21)
• InChIKey: FUXNWUWDRUVMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.821266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8011162
• LogD (pH = 7.4): -1.1361375
• Log P: -0.79709005
• 摩尔折射率: 78.9931 cm^3
• 极化性: 30.02543 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -0.22
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4