1-(3-fluoropyridin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 768502
• 分子式: C14H17FN2O2
• 平均质量: 264.2953832
• 单一同位素质量: 264.12740601
• SMILES: C1(CN(c2c(F)cncc2)CCC1)(C(=O)O)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C14H17FN2O2/c1-2-5-14(13(18)19)6-3-8-17(10-14)12-4-7-16-9-11(12)15/h2,4,7,9H,1,3,5-6,8,10H2,(H,18,19)
• InChIKey: RCFMCCLWAVSBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(3-fluoro-4-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.05819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1497836
• LogD (pH = 7.4): 0.14937612
• Log P: 1.2024027
• 摩尔折射率: 70.5211 cm^3
• 极化性: 26.387203 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: 2.39
• LOG S: -2.77
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4