4-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 582341
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1CN1CC(c2ccc(C(=O)O)cc2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)17-19-16(24-20-17)11-21-9-3-4-15(10-21)13-5-7-14(8-6-13)18(22)23/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,22,23)
• InChIKey: HKUPCQPFYGRREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-{1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9327888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67528933
• LogD (pH = 7.4): 0.5202359
• Log P: 0.67599493
• 摩尔折射率: 92.3344 cm^3
• 极化性: 34.585804 Å^3
• 极化表面积: 79.46 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: 3.11
• LOG S: -4.26
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5