1-(2-methylpyridin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 721779
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H18N4O2/c1-12-11-13(3-7-16-12)18-9-4-15(5-10-18,14(20)21)19-8-2-6-17-19/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,20,21)
• InChIKey: JVBGHZBCTDHHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-methylpyridin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.682239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7376019
• LogD (pH = 7.4): -0.75068283
• Log P: -0.74069846
• 摩尔折射率: 89.47 cm^3
• 极化性: 29.588137 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