3-(2-methoxyethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 375214
• 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(c2nc(C(F)(F)F)ccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1cccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H19F3N2O3/c1-23-9-7-14(13(21)22)6-3-8-20(10-14)12-5-2-4-11(19-12)15(16,17)18/h2,4-5H,3,6-10H2,1H3,(H,21,22)
• InChIKey: PDDIKXWBPKHGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2475295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8512249
• LogD (pH = 7.4): 0.13432652
• Log P: 2.9218223
• 摩尔折射率: 78.2547 cm^3
• 极化性: 28.888378 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: 2.69
• LOG S: -3.53
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6