N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 846108
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2nonc2)CCC1
• Canonical SMILES: O=C(c1nonc1)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H24N6O2/c1-12(2)22-7-5-17-15(22)11-21-6-3-4-13(10-21)8-18-16(23)14-9-19-24-20-14/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3,(H,18,23)
• InChIKey: QGBJNNROFFRLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.559813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.318618
• LogD (pH = 7.4): 0.03929737
• Log P: 0.22744997
• 摩尔折射率: 91.1605 cm^3
• 极化性: 33.884155 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.99
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6