5-fluoro-3-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 519838
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H21FN4O/c1-13-4-3-7-22-19(13)24-8-10-25(11-9-24)20(26)18-14(2)16-12-15(21)5-6-17(16)23-18/h3-7,12,23H,8-11H2,1-2H3
• InChIKey: CMDGQSIYFKOYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.558459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4154222
• LogD (pH = 7.4): 3.4595037
• Log P: 3.574571
• 摩尔折射率: 100.8978 cm^3
• 极化性: 38.02156 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2