2-{2-[(4-fluorophenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 398513
• 分子式: C24H22FN3
• 平均质量: 371.4499832
• 单一同位素质量: 371.17977594
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H22FN3/c1-16-5-4-8-22(26-16)24-23-20(19-6-2-3-7-21(19)27-23)13-14-28(24)15-17-9-11-18(25)12-10-17/h2-12,24,27H,13-15H2,1H3
• InChIKey: FYJWPVVENINRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.613205
• LogD (pH = 7.4): 4.769659
• Log P: 4.7720685
• 摩尔折射率: 109.9736 cm^3
• 极化性: 43.354973 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.77
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3