4-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 426412
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: n1c(onc1C)c1cnc(N2CCC(C(=O)O)(CC2)O)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C14H16N4O4/c1-9-16-12(22-17-9)10-2-3-11(15-8-10)18-6-4-14(21,5-7-18)13(19)20/h2-3,8,21H,4-7H2,1H3,(H,19,20)
• InChIKey: LYHVPICBSBADHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5688906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0581124
• LogD (pH = 7.4): -2.5014274
• Log P: -0.4682546
• 摩尔折射率: 88.834 cm^3
• 极化性: 29.282951 Å^3
• 极化表面积: 112.58 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: 7
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.03
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 3