5-hydroxy-N-[1-(pyridin-4-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 323454
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: C(=O)(NC(c1ccncc1)CC)c1ncc(cc1)O
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccc(cn1)O
• InChI: InChI=1S/C14H15N3O2/c1-2-12(10-5-7-15-8-6-10)17-14(19)13-4-3-11(18)9-16-13/h3-9,12,18H,2H2,1H3,(H,17,19)
• InChIKey: UMSVFMDQLJHOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[1-(pyridin-4-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[1-(pyridin-4-yl)propyl]pyridine-2-carboxamide
• 别名: 5-hydroxy-N-(1-pyridin-4-ylpropyl)pyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.8342385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2478871
• LogD (pH = 7.4): 1.2233956
• Log P: 1.3580729
• 摩尔折射率: 70.8836 cm^3
• 极化性: 27.096634 Å^3
• 极化表面积: 75.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.09
• 极化表面积: 75.11 Å^2