6-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 456223
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(C(=O)O)cccc1CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)14-3-1-2-12(17-14)10-19-8-5-11(6-9-19)13-4-7-16-18-13/h1-4,7,11H,5-6,8-10H2,(H,16,18)(H,20,21)
• InChIKey: VALIXXOAGFUJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3710635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1730821
• LogD (pH = 7.4): -1.4002305
• Log P: -1.1761062
• 摩尔折射率: 78.8809 cm^3
• 极化性: 29.94353 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: -0.38
• LOG S: -0.96
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4