6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 834938
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23FN4O/c1-12-16-9-15(21)3-4-17(16)24-19(12)11-25-7-5-14(6-8-25)18-10-20(26)23-13(2)22-18/h3-4,9-10,14,24H,5-8,11H2,1-2H3,(H,22,23,26)
• InChIKey: KPFXGPUTDVFOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0767384
• LogD (pH = 7.4): 2.8651257
• Log P: 3.8940053
• 摩尔折射率: 100.7931 cm^3
• 极化性: 38.883587 Å^3
• 极化表面积: 65.04 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: 1.3
• LOG S: -1.89
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3