3-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine

• ChemBase编号: 616310
• 分子式: C24H20F3N3
• 平均质量: 407.4309096
• 单一同位素质量: 407.16093232
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1cnccc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C24H20F3N3/c25-24(26,27)18-7-3-6-17(13-18)23-22-20(19-8-1-2-9-21(19)29-22)10-12-30(23)15-16-5-4-11-28-14-16/h1-9,11,13-14,23,29H,10,12,15H2
• InChIKey: ATRFDEZFWAUHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
• IUPAC传统名: 3-({1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
• 别名: 2-(3-pyridinylmethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.932892
• LogD (pH = 7.4): 5.1388135
• Log P: 5.142184
• 摩尔折射率: 111.5865 cm^3
• 极化性: 42.779198 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.0
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3