ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate

• ChemBase编号: 817155
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: c1(C(=O)OCC)cc(c2ccc(cc2)CO)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc(cc1)CO
• InChI: InChI=1S/C15H15NO3/c1-2-19-15(18)14-7-13(8-16-9-14)12-5-3-11(10-17)4-6-12/h3-9,17H,2,10H2,1H3
• InChIKey: ZOZCXEBQBKMNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate
• 别名: ethyl 5-[4-(hydroxymethyl)phenyl]nicotinate

理论计算性质

JChem

• Acid pKa: 14.976276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9948214
• LogD (pH = 7.4): 1.9957224
• Log P: 1.9957339
• 摩尔折射率: 72.6271 cm^3
• 极化性: 29.100754 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.91
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5