2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 687630
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N1CCC(CC1)c1ncnc(c1)O)c([nH]2)C
• InChI: InChI=1S/C20H21FN4O2/c1-12-15(16-8-14(21)2-3-17(16)24-12)9-20(27)25-6-4-13(5-7-25)18-10-19(26)23-11-22-18/h2-3,8,10-11,13,24H,4-7,9H2,1H3,(H,22,23,26)
• InChIKey: FKOPNTOAEZSDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4608803
• LogD (pH = 7.4): 2.4608629
• Log P: 2.4608831
• 摩尔折射率: 100.7802 cm^3
• 极化性: 38.729435 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3