2-[2-(3-fluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 392127
• 分子式: C24H20FN3O
• 平均质量: 385.4335032
• 单一同位素质量: 385.1590405
• SMILES: c12C(N(C(=O)c3cc(F)ccc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H20FN3O/c1-15-6-4-11-21(26-15)23-22-19(18-9-2-3-10-20(18)27-22)12-13-28(23)24(29)16-7-5-8-17(25)14-16/h2-11,14,23,27H,12-13H2,1H3
• InChIKey: NXBUMAUHKVHGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(3-fluorobenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-(3-fluorobenzoyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1005163
• LogD (pH = 7.4): 4.128298
• Log P: 4.128664
• 摩尔折射率: 110.3027 cm^3
• 极化性: 42.856804 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2