2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 774741
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H18N4O2/c1-11-17-8-4-13(19-11)12-5-9-20(10-6-12)16(22)15-14(21)3-2-7-18-15/h2-4,7-8,12,21H,5-6,9-10H2,1H3
• InChIKey: VXJHRBVFACOTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5233703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7419214
• LogD (pH = 7.4): 1.5132325
• Log P: 1.7462379
• 摩尔折射率: 82.0582 cm^3
• 极化性: 30.944324 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.79
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2