3-ethyl-1-{2-[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 387785
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2c(C(F)(F)F)cccc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H20F3NO3/c1-2-16(15(23)24)8-5-9-21(11-16)14(22)10-12-6-3-4-7-13(12)17(18,19)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)
• InChIKey: HZUPVDPYGAEOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{2-[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3896847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2177427
• LogD (pH = 7.4): 0.46291894
• Log P: 3.358853
• 摩尔折射率: 82.2848 cm^3
• 极化性: 30.90336 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5