2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-7-fluoro-3-methyl-1H-indole

• ChemBase编号: 368708
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C21H27FN4O/c1-14-16-3-2-4-17(22)20(16)23-19(14)21(27)26-11-9-25(10-12-26)18-13-24-7-5-15(18)6-8-24/h2-4,15,18,23H,5-13H2,1H3
• InChIKey: COBWYVLJTDGQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-7-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-7-fluoro-3-methyl-1H-indole
• 别名: 2-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-7-fluoro-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.830991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5709357
• LogD (pH = 7.4): 0.23577997
• Log P: 2.1688933
• 摩尔折射率: 105.1718 cm^3
• 极化性: 40.913597 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2