4-(1H-imidazol-1-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid

• ChemBase编号: 389689
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(noc1C(C)C)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)n1cncc1
• InChI: InChI=1S/C14H19N5O3/c1-10(2)11-16-13(17-22-11)18-6-3-14(4-7-18,12(20)21)19-8-5-15-9-19/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: ZQEPSTLWCQGIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5370197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58762145
• LogD (pH = 7.4): -0.12825766
• Log P: 0.61043465
• 摩尔折射率: 80.1877 cm^3
• 极化性: 29.384035 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.32
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4