1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 712503
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: C1(C(=O)O)(CN(Cc2c(ccc(c2)C)F)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C17H24FNO3/c1-13-4-5-15(18)14(10-13)11-19-8-3-6-17(12-19,16(20)21)7-9-22-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: PPRUWSMYVFAREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(2-fluoro-5-methylbenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6055186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27522168
• LogD (pH = 7.4): 0.26999637
• Log P: 0.27806842
• 摩尔折射率: 83.8681 cm^3
• 极化性: 32.186546 Å^3
• 极化表面积: 49.77 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: 2.52
• LOG S: -5.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6