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

• ChemBase编号: 787965
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-21-8-6-12(7-9-21)10-16-19-17(22-20-16)14-11-18-15-5-3-2-4-13(14)15/h2-5,11-12,18H,6-10H2,1H3
• InChIKey: UZSXIGVXCMAGHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.509828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.080633946
• LogD (pH = 7.4): 1.6271688
• Log P: 3.091872
• 摩尔折射率: 97.788 cm^3
• 极化性: 34.56331 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: 2.75
• LOG S: -2.7
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3