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

• ChemBase编号: 589222
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(noc1C)C1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-12-19-17(20-22-12)13-6-9-21(10-7-13)11-14-3-2-4-16-15(14)5-8-18-16/h2-5,8,13,18H,6-7,9-11H2,1H3
• InChIKey: XXLVIEFHCABPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42354882
• LogD (pH = 7.4): 1.2677513
• Log P: 2.7828648
• 摩尔折射率: 87.1646 cm^3
• 极化性: 33.765022 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.81
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3