2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 355400
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H22FN3O/c1-14-17(16-7-4-8-18(22)21(16)24-14)12-20(26)25-11-3-2-9-19(25)15-6-5-10-23-13-15/h4-8,10,13,19,24H,2-3,9,11-12H2,1H3
• InChIKey: OPXMFTCIZAHSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0407658
• LogD (pH = 7.4): 3.1084096
• Log P: 3.1093628
• 摩尔折射率: 99.7017 cm^3
• 极化性: 39.007946 Å^3
• 极化表面积: 48.99 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: 2.97
• LOG S: -3.0
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3