3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 522290
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C1(C(=O)O)(CN(Cc2c(c(c(cc2)F)F)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(c(c1F)F)F)C(=O)O
• InChI: InChI=1S/C15H18F3NO2/c1-2-15(14(20)21)6-3-7-19(9-15)8-10-4-5-11(16)13(18)12(10)17/h4-5H,2-3,6-9H2,1H3,(H,20,21)
• InChIKey: IZJNZJGYRLOUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(2,3,4-trifluorobenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.007606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85489714
• LogD (pH = 7.4): 0.71858567
• Log P: 0.8539034
• 摩尔折射率: 72.5798 cm^3
• 极化性: 27.379217 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.97
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4