3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 472612
• 分子式: C17H20F3NO4
• 平均质量: 359.3402096
• 单一同位素质量: 359.13444279
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCOC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H20F3NO4/c1-25-10-8-16(15(23)24)7-4-9-21(11-16)14(22)12-5-2-3-6-13(12)17(18,19)20/h2-3,5-6H,4,7-11H2,1H3,(H,23,24)
• InChIKey: FXCDYYORUAQMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2507453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3143508
• LogD (pH = 7.4): -0.41316137
• Log P: 2.5851357
• 摩尔折射率: 84.9133 cm^3
• 极化性: 31.476627 Å^3
• 极化表面积: 66.84 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: 1.61
• LOG S: -3.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6