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

• ChemBase编号: 692999
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(CN2CCC(CC2)c2ccncc2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)14-13(9-17-18-14)10-19-7-3-12(4-8-19)11-1-5-16-6-2-11/h1-2,5-6,9,12H,3-4,7-8,10H2,(H,17,18)(H,20,21)
• InChIKey: QIPNJNJLNOGGHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8029428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5368534
• LogD (pH = 7.4): -1.4313415
• Log P: -1.4140273
• 摩尔折射率: 79.801 cm^3
• 极化性: 29.951077 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: -0.08
• LOG S: 0.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4