1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 786600
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N5O2/c26-20(25-11-1-2-16(12-25)17-21-9-10-22-17)15-7-3-13(4-8-15)18-23-19(27-24-18)14-5-6-14/h3-4,7-10,14,16H,1-2,5-6,11-12H2,(H,21,22)
• InChIKey: OUHXPOYIVVDDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9383144
• LogD (pH = 7.4): 2.6934624
• Log P: 2.7370846
• 摩尔折射率: 111.8346 cm^3
• 极化性: 38.16339 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.91
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4