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

• ChemBase编号: 788279
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H19FN4OS/c1-12-14(13-3-2-4-15(19)17(13)21-12)11-16(24)22-6-8-23(9-7-22)18-20-5-10-25-18/h2-5,10,21H,6-9,11H2,1H3
• InChIKey: PQYJYJQUGQCVDK-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-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[4-(1,3-thiazol-2-yl)-1-piperazinyl]ethyl}-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): 2.7719696
• LogD (pH = 7.4): 2.7736895
• Log P: 2.7737114
• 摩尔折射率: 96.6641 cm^3
• 极化性: 36.994648 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: 1.75
• LOG S: -3.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3