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

• ChemBase编号: 615616
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(noc1C)CC1CCN(Cc2c3ccn(c3ccc2)CC)CC1
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H26N4O/c1-3-24-12-9-18-17(5-4-6-19(18)24)14-23-10-7-16(8-11-23)13-20-21-15(2)25-22-20/h4-6,9,12,16H,3,7-8,10-11,13-14H2,1-2H3
• InChIKey: YKPRASXBGWHPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-ethyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)indole
• 别名: 1-ethyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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): 0.15606868
• LogD (pH = 7.4): 1.6828971
• Log P: 3.5597441
• 摩尔折射率: 101.385 cm^3
• 极化性: 39.216743 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.15
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5