4-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 690752
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: n1c(noc1c1ccccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H15N3O4/c18-12(19)14(20)6-8-17(9-7-14)13-15-11(21-16-13)10-4-2-1-3-5-10/h1-5,20H,6-9H2,(H,18,19)
• InChIKey: NTHSKKDPUHVEFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.812942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20272003
• LogD (pH = 7.4): -1.76937
• Log P: 1.4870617
• 摩尔折射率: 85.999 cm^3
• 极化性: 28.373804 Å^3
• 极化表面积: 99.69 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: 0.3
• LOG S: -1.17
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3