[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 488861
• 分子式: C18H20FN3
• 平均质量: 297.3699032
• 单一同位素质量: 297.16412588
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1ccncc1C
• InChI: InChI=1S/C18H20FN3/c1-12-9-20-7-6-14(12)10-22(3)11-18-13(2)16-8-15(19)4-5-17(16)21-18/h4-9,21H,10-11H2,1-3H3
• InChIKey: YTMWFDJXUMHVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

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): 0.9713544
• LogD (pH = 7.4): 2.7482927
• Log P: 3.609751
• 摩尔折射率: 88.3192 cm^3
• 极化性: 34.47078 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4