3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide

• ChemBase编号: 6333
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccc2ccn(CCc3ccncc3)c2c1)N1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2
• InChI: InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
• InChIKey: CPFBZMFUCGHBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide
• IUPAC传统名: 3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]indol-6-yl}benzamide
• 别名: 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE

登记号

• PubChem SID: 162103437
• PubChem CID: 5326869

理论计算性质

JChem

• Acid pKa: 11.350994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9446402
• LogD (pH = 7.4): 4.2100163
• Log P: 4.215276
• 摩尔折射率: 128.5049 cm^3
• 极化性: 48.47216 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.92
• LOG S: -5.1
• 溶解度: 3.51e-03 g/l

详细说明

DrugBank - DB08730

Drug information: experimental