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

• ChemBase编号: 838720
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-19-18(20-23-13)14-7-9-22(10-8-14)12-16-11-15-5-3-4-6-17(15)21(16)2/h3-6,11,14H,7-10,12H2,1-2H3
• InChIKey: MJRAIEGOEFWGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2282083
• LogD (pH = 7.4): 2.0191648
• Log P: 2.8940792
• 摩尔折射率: 91.9388 cm^3
• 极化性: 35.527733 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.12
• LOG S: -2.27
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3