5-fluoro-3-methyl-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 794149
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C21H23FN4O/c1-15-18-14-17(22)2-3-19(18)24-20(15)21(27)26-12-10-25(11-13-26)9-6-16-4-7-23-8-5-16/h2-5,7-8,14,24H,6,9-13H2,1H3
• InChIKey: IUOQXZWFUBHKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.5584955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1692568
• LogD (pH = 7.4): 2.482862
• Log P: 2.5887063
• 摩尔折射率: 104.4122 cm^3
• 极化性: 40.247047 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.07
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4