5-fluoro-3-methyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 533082
• 分子式: C18H18FN3
• 平均质量: 295.3540232
• 单一同位素质量: 295.14847581
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H18FN3/c1-12-15-8-14(19)5-6-17(15)21-18(12)11-22-9-13(10-22)16-4-2-3-7-20-16/h2-8,13,21H,9-11H2,1H3
• InChIKey: UOPBJTVKFFSKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[3-(2-pyridinyl)-1-azetidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96900827
• LogD (pH = 7.4): 2.6880167
• Log P: 3.1956065
• 摩尔折射率: 85.5431 cm^3
• 极化性: 33.736515 Å^3
• 极化表面积: 31.92 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: 2.3
• LOG S: -1.01
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3