2-[2-(3-fluoro-4-methoxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 469077
• 分子式: C24H20FN3O2
• 平均质量: 401.4329032
• 单一同位素质量: 401.15395512
• SMILES: c12C(N(C(=O)c3cc(c(cc3)OC)F)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H20FN3O2/c1-30-21-10-9-15(14-18(21)25)24(29)28-13-11-17-16-6-2-3-7-19(16)27-22(17)23(28)20-8-4-5-12-26-20/h2-10,12,14,23,27H,11,13H2,1H3
• InChIKey: XLNJIASHFSSHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluoro-4-methoxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(3-fluoro-4-methoxybenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-(3-fluoro-4-methoxybenzoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.834145
• LogD (pH = 7.4): 3.839553
• Log P: 3.8396225
• 摩尔折射率: 112.1744 cm^3
• 极化性: 43.60205 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2