1-(3-fluoropyridin-2-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 789205
• 分子式: C14H17FN2O2
• 平均质量: 264.2953832
• 单一同位素质量: 264.12740601
• SMILES: N1(c2ncccc2F)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C14H17FN2O2/c1-2-6-14(13(18)19)7-4-9-17(10-14)12-11(15)5-3-8-16-12/h2-3,5,8H,1,4,6-7,9-10H2,(H,18,19)
• InChIKey: GGYCPGFOSLOTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-2-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-2-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(3-fluoro-2-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8037653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5570531
• LogD (pH = 7.4): -0.117195904
• Log P: 2.3858216
• 摩尔折射率: 70.8346 cm^3
• 极化性: 26.391462 Å^3
• 极化表面积: 53.43 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: 2.46
• LOG S: -2.83
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4