6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 502460
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: n1c(C(=O)N(C)C)cccc1c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cccc(n1)C(=O)N(C)C
• InChI: InChI=1S/C15H16N2O2/c1-17(2)15(19)14-5-3-4-13(16-14)12-8-6-11(10-18)7-9-12/h3-9,18H,10H2,1-2H3
• InChIKey: OLZFVHMVJUMLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.946405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7051383
• LogD (pH = 7.4): 1.705142
• Log P: 1.705142
• 摩尔折射率: 73.981 cm^3
• 极化性: 29.364922 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.61
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3