N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 710902
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CN1C(=O)CCCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c1-15-18-12-16(13-25-21(28)14-27-11-5-4-8-22(27)29)9-10-20(18)26-23(15)17-6-2-3-7-19(17)24/h2-3,6-7,9-10,12,26H,4-5,8,11,13-14H2,1H3,(H,25,28)
• InChIKey: CGGAERUDVGBQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.842852
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.029937
• LogD (pH = 7.4): 3.029937
• Log P: 3.029937
• 摩尔折射率: 110.5295 cm^3
• 极化性: 44.307365 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.25
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5