1-(2,4-difluorobenzoyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 860513
• 分子式: C15H17F2NO3
• 平均质量: 297.2971864
• 单一同位素质量: 297.11764985
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C15H17F2NO3/c1-2-15(14(20)21)6-3-7-18(9-15)13(19)11-5-4-10(16)8-12(11)17/h4-5,8H,2-3,6-7,9H2,1H3,(H,20,21)
• InChIKey: UJEFKGYFKHFTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,4-difluorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(2,4-difluorobenzoyl)-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8768144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.15819
• LogD (pH = 7.4): -0.43917364
• Log P: 2.7862432
• 摩尔折射率: 72.6925 cm^3
• 极化性: 27.186134 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.59
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3