6-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 819074
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(C(=O)O)cccc1CN1CCN(c2cnccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H18N4O2/c21-16(22)15-5-1-3-13(18-15)12-19-7-9-20(10-8-19)14-4-2-6-17-11-14/h1-6,11H,7-10,12H2,(H,21,22)
• InChIKey: IHASOZRWNXCUMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3062487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7721497
• LogD (pH = 7.4): -1.5128559
• Log P: -0.7555907
• 摩尔折射率: 83.1975 cm^3
• 极化性: 31.60648 Å^3
• 极化表面积: 69.56 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: 1
• Log P: -0.08
• LOG S: -1.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4