3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 781327
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C1(CN(c2c(F)cncc2)CCC1)(C(=O)O)CC
• Canonical SMILES: CCC1(CCCN(C1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C13H17FN2O2/c1-2-13(12(17)18)5-3-7-16(9-13)11-4-6-15-8-10(11)14/h4,6,8H,2-3,5,7,9H2,1H3,(H,17,18)
• InChIKey: RYXVGRNUCYNMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(3-fluoro-4-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0051148
• LogD (pH = 7.4): 0.0056123217
• Log P: 1.0566175
• 摩尔折射率: 65.876 cm^3
• 极化性: 24.807571 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.0107183

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3