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

• ChemBase编号: 629485
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: n1c(noc1C(C)C)N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)c1noc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c1-11(2)14-19-16(20-25-14)21-9-7-17(8-10-21,15(22)23)24-13-5-3-12(18)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,22,23)
• InChIKey: OBKSNJAAYBWMKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6292746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4385097
• LogD (pH = 7.4): -0.02690856
• Log P: 3.305732
• 摩尔折射率: 89.0158 cm^3
• 极化性: 32.945484 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.04
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5