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

• ChemBase编号: 517743
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(C(=O)O)cccc1CN1CC(c2ncncc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H18N4O2/c21-16(22)15-5-1-4-13(19-15)10-20-8-2-3-12(9-20)14-6-7-17-11-18-14/h1,4-7,11-12H,2-3,8-10H2,(H,21,22)
• InChIKey: JNJRZAMAJLCHMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.62
• LOG S: -0.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 81.7038 cm^3
• 极化性: 31.343304 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.32562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2439493
• LogD (pH = 7.4): -1.4743595
• Log P: -1.2462188