1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 591469
• 分子式: C21H20F4N2
• 平均质量: 376.3905128
• 单一同位素质量: 376.15626153
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)CCCC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCCC(F)(F)F)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H20F4N2/c22-15-8-6-14(7-9-15)20-19-17(16-4-1-2-5-18(16)26-19)10-13-27(20)12-3-11-21(23,24)25/h1-2,4-9,20,26H,3,10-13H2
• InChIKey: WKNRHCOCDLFJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27193
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.712012
• LogD (pH = 7.4): 5.392734
• Log P: 5.414297
• 摩尔折射率: 98.0304 cm^3
• 极化性: 37.487858 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.15
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 4