3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 697106
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(CCC(=O)Nc1cnccc1)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C18H19FN4O/c1-23(8-6-18(24)22-15-3-2-7-20-11-15)12-16-10-13-9-14(19)4-5-17(13)21-16/h2-5,7,9-11,21H,6,8,12H2,1H3,(H,22,24)
• InChIKey: ONDGYMGUGJTZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.67259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0431716
• LogD (pH = 7.4): 0.69168
• Log P: 2.007733
• 摩尔折射率: 92.6855 cm^3
• 极化性: 35.80268 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6