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

• ChemBase编号: 773584
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H23FN4O/c1-14-5-4-8-23-21(14)26-11-9-25(10-12-26)19(27)13-17-15(2)24-20-16(17)6-3-7-18(20)22/h3-8,24H,9-13H2,1-2H3
• InChIKey: QIFSFSVQFKCQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1617246
• LogD (pH = 7.4): 3.2058072
• Log P: 3.3208752
• 摩尔折射率: 105.1802 cm^3
• 极化性: 40.073338 Å^3
• 极化表面积: 52.23 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: 2.62
• LOG S: -4.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3