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

• ChemBase编号: 422501
• 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(C2c1ccc(cc1)F)Cc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H22FN3/c1-16-5-4-6-19(26-16)15-28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-9-11-18(25)12-10-17/h2-12,24,27H,13-15H2,1H3
• InChIKey: UMKPNNFGOCHTHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4202957
• LogD (pH = 7.4): 4.6166954
• Log P: 4.6198792
• 摩尔折射率: 109.8985 cm^3
• 极化性: 43.35482 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: -5.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3