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

• ChemBase编号: 599471
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H26FN3OS/c1-14-17(16-3-2-4-18(21)20(16)22-14)13-19(25)24-9-7-23(8-10-24)15-5-11-26-12-6-15/h2-4,15,22H,5-13H2,1H3
• InChIKey: JYWWKYZYOOFOEN-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-(thian-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.010547208
• LogD (pH = 7.4): 1.762542
• Log P: 2.3922086
• 摩尔折射率: 105.937 cm^3
• 极化性: 41.54036 Å^3
• 极化表面积: 39.34 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: 2.85
• LOG S: -4.37
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3