2-(3-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 481913
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H25FN2O2/c27-23-10-3-1-9-22(23)26-25-21(20-8-2-4-11-24(20)28-25)12-13-29(26)17-18-6-5-7-19(16-18)31-15-14-30/h1-11,16,26,28,30H,12-15,17H2
• InChIKey: AONCQBZVGLQESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.073581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.308814
• LogD (pH = 7.4): 4.7664585
• Log P: 4.776936
• 摩尔折射率: 120.7416 cm^3
• 极化性: 47.43887 Å^3
• 极化表面积: 48.49 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: 4.77
• LOG S: -5.15
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6