6-[(2,2-dimethylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 845290
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: n1c(C(=O)O)cccc1CN1CC(OCC1)(C)C
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2)9-15(6-7-18-13)8-10-4-3-5-11(14-10)12(16)17/h3-5H,6-9H2,1-2H3,(H,16,17)
• InChIKey: XYPUGYJOAAMSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,2-dimethylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(2,2-dimethylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(2,2-dimethylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2557418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0270234
• LogD (pH = 7.4): -1.975682
• Log P: -0.96242076
• 摩尔折射率: 66.9373 cm^3
• 极化性: 26.158804 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -0.93
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3