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

• ChemBase编号: 786151
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3c4c([nH]cc4)ccc3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-15-24-21(28-25-15)16-5-6-20(23-13-16)27-11-9-26(10-12-27)14-17-3-2-4-19-18(17)7-8-22-19/h2-8,13,22H,9-12,14H2,1H3
• InChIKey: AAJOXOUZVRUSNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0401386
• LogD (pH = 7.4): 2.83161
• Log P: 3.624373
• 摩尔折射率: 120.7345 cm^3
• 极化性: 42.530777 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.81
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4