1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid

• ChemBase编号: 123070
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1(c(oc(n1)C)N1CCC(C(=O)O)CC1)C#N
• Canonical SMILES: N#Cc1nc(oc1N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C11H13N3O3/c1-7-13-9(6-12)10(17-7)14-4-2-8(3-5-14)11(15)16/h8H,2-5H2,1H3,(H,15,16)
• InChIKey: SDPFWQCYDIGLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-cyano-2-methyloxazol-5-yl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 162217423
• PubChem CID: 28284484

理论计算性质

• Acid pKa: 3.4675353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4722698
• LogD (pH = 7.4): -2.8342354
• Log P: 0.550594
• 摩尔折射率: 58.6215 cm^3
• 极化性: 22.017174 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true