8-fluoro-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline

• ChemBase编号: 337274
• 分子式: C26H19FN4O
• 平均质量: 422.4536632
• 单一同位素质量: 422.15428947
• SMILES: c12C(N(C(=O)c3nc4c(F)cccc4cc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H19FN4O/c27-19-8-5-6-16-11-12-22(30-23(16)19)26(32)31-15-13-18-17-7-1-2-9-20(17)29-24(18)25(31)21-10-3-4-14-28-21/h1-12,14,25,29H,13,15H2
• InChIKey: ZZLZDWLNLFHQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline
• IUPAC传统名: 8-fluoro-2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline
• 别名: 2-[(8-fluoro-2-quinolinyl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5353217
• LogD (pH = 7.4): 4.5407295
• Log P: 4.5407987
• 摩尔折射率: 119.2605 cm^3
• 极化性: 47.73942 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2