7-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 478005
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(noc1C1CCN(Cc2c3[nH]ccc3ccc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)18-21-19(24-22-18)15-7-10-23(11-8-15)12-16-5-3-4-14-6-9-20-17(14)16/h3-6,9,13,15,20H,7-8,10-12H2,1-2H3
• InChIKey: SERZSIUIFPJOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 7-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 7-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.126284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8213842
• LogD (pH = 7.4): 2.540131
• Log P: 3.968496
• 摩尔折射率: 96.366 cm^3
• 极化性: 37.45405 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.78
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4