6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 538131
• 分子式: C14H14F3NO3
• 平均质量: 301.2610696
• 单一同位素质量: 301.09257797
• SMILES: N1(C(=O)CCC(C1)C(=O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,20,21)
• InChIKey: KVEWKZXDSGFUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.214302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7644492
• LogD (pH = 7.4): -0.9540656
• Log P: 2.069609
• 摩尔折射率: 68.4278 cm^3
• 极化性: 25.48254 Å^3
• 极化表面积: 57.61 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: 1.6
• LOG S: -2.76
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4