3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 710459
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C1(C(=O)O)(CN(c2ncc(C(F)(F)F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ccc(cn1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H19F3N2O3/c1-23-8-6-14(13(21)22)5-2-7-20(10-14)12-4-3-11(9-19-12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3,(H,21,22)
• InChIKey: NHHBATYMFYFCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.151936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3430133
• LogD (pH = 7.4): -0.2055389
• Log P: 1.5582705
• 摩尔折射率: 78.6267 cm^3
• 极化性: 28.885267 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6