1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 354836
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H25N3O2/c1-17-14-19(9-10-23(17)31-2)26-25-21(20-7-3-4-8-22(20)28-25)11-13-29(26)24(30)15-18-6-5-12-27-16-18/h3-10,12,14,16,26,28H,11,13,15H2,1-2H3
• InChIKey: GPMNYEVFPKOETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-3-yl)ethanone
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(3-pyridinylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• Log P: 4.85
• LOG S: -6.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 121.4977 cm^3
• 极化性: 47.81607 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.1803055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8758128
• LogD (pH = 7.4): 3.9556994
• Log P: 3.9568462