1-(3-cyano-2-methoxypyridin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 618274
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: c1(c(N2CCC(C(=O)O)(CC2)O)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c1-20-11-9(8-14)10(2-5-15-11)16-6-3-13(19,4-7-16)12(17)18/h2,5,19H,3-4,6-7H2,1H3,(H,17,18)
• InChIKey: ODSDATWVJHYYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-2-methoxypyridin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyano-2-methoxypyridin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(3-cyano-2-methoxypyridin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3642497
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7248697
• LogD (pH = 7.4): -3.3314981
• Log P: -0.8317284
• 摩尔折射率: 70.6767 cm^3
• 极化性: 26.490932 Å^3
• 极化表面积: 106.68 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: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.37
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 3