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

• ChemBase编号: 670341
• 分子式: C25H23F2N3O
• 平均质量: 419.4664264
• 单一同位素质量: 419.18091881
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)F
• InChI: InChI=1S/C25H23F2N3O/c1-16-5-4-8-22(28-16)24-23-20(19-6-2-3-7-21(19)29-23)13-14-30(24)15-17-9-11-18(12-10-17)31-25(26)27/h2-12,24-25,29H,13-15H2,1H3
• InChIKey: UWFSACDDWBFMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(difluoromethoxy)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-6-methylpyridine
• IUPAC传统名: 2-(2-{[4-(difluoromethoxy)phenyl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-6-methylpyridine
• 别名: 2-[4-(difluoromethoxy)benzyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.153346
• LogD (pH = 7.4): 5.3943243
• Log P: 5.398453
• 摩尔折射率: 116.2293 cm^3
• 极化性: 45.541225 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.16
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4