2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 755558
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1ncccc1O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H20N4O2/c1-12-10-14(11-13(2)19-12)20-6-8-21(9-7-20)17(23)16-15(22)4-3-5-18-16/h3-5,10-11,22H,6-9H2,1-2H3
• InChIKey: JQTBOFGZOWAKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.51402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3463168
• LogD (pH = 7.4): -0.2803169
• Log P: -0.23216411
• 摩尔折射率: 87.9565 cm^3
• 极化性: 32.887714 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2