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

• ChemBase编号: 496684
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H21FN4O/c1-12-15(14-3-2-4-16(20)18(14)23-12)11-17(25)24-9-5-13(6-10-24)19-21-7-8-22-19/h2-4,7-8,13,23H,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: DKZGUIYOPAHYOO-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-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 12.88732
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.19847
• LogD (pH = 7.4): 1.9214789
• Log P: 1.9667257
• 摩尔折射率: 94.6255 cm^3
• 极化性: 36.72364 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3