4-(pyridin-2-ylformamido)butanoic acid

• ChemBase编号: 179780
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: C(=O)(c1ncccc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1ccccn1
• InChI: InChI=1S/C10H12N2O3/c13-9(14)5-3-7-12-10(15)8-4-1-2-6-11-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)
• InChIKey: NVTNBNRDGWKCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylformamido)butanoic acid
• IUPAC传统名: 4-(pyridin-2-ylformamido)butanoic acid
• 别名: Gaba-picolinoyl-N

登记号

• PubChem SID: 164235690
• PubChem CID: 1713718

理论计算性质

• Acid pKa: 3.7445931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5397457
• LogD (pH = 7.4): -3.0690424
• Log P: 0.21939732
• 摩尔折射率: 53.0432 cm^3
• 极化性: 20.215975 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 应用领域: Antidepressant; Hypotensive; Nootropic; Psychostimulant

参考文献

• V. M. Kopelevich, L. N. Bulanova, I. A. Grigor'ev, S. G. Gorbunov, A. V. Sabanov, V. L. Adzhienko, V. Ya. Il'in, V. N. Perfilova, I. N. Tyurenkov, V. I. Petrov and V. I.
• Gunar Synthesis and study of psychotropic and hypotensive properties of new picamilon derivatives. (Russ.). Khim.Farm.Zh. (31, No. 10, 30-33, 1997)