2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-7-fluoro-3-methyl-1H-indole

• ChemBase编号: 380602
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H23FN4O/c1-13-11-16(12-14(2)23-13)25-7-9-26(10-8-25)21(27)19-15(3)17-5-4-6-18(22)20(17)24-19/h4-6,11-12,24H,7-10H2,1-3H3
• InChIKey: LILJQERCFZPWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-7-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-7-fluoro-3-methyl-1H-indole
• 别名: 2-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-7-fluoro-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.830857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8180286
• LogD (pH = 7.4): 1.1173455
• Log P: 2.7294323
• 摩尔折射率: 104.7261 cm^3
• 极化性: 39.788162 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: 1.64
• LOG S: -3.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2