4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 454083
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H22FN3O2/c1-14-6-3-4-9-19(14)26-11-10-25(13-21(26)28)20(27)12-17-15(2)24-22-16(17)7-5-8-18(22)23/h3-9,24H,10-13H2,1-2H3
• InChIKey: DOYFNNOLLAEYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.507817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8106766
• LogD (pH = 7.4): 2.8106766
• Log P: 2.8106766
• 摩尔折射率: 105.9838 cm^3
• 极化性: 41.028828 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.62
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3