2-(3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 481588
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H27N3O2/c1-18-6-4-11-24(27-18)26-25-22(21-9-2-3-10-23(21)28-25)12-13-29(26)17-19-7-5-8-20(16-19)31-15-14-30/h2-11,16,26,28,30H,12-15,17H2,1H3
• InChIKey: FJJNVTIUVSLCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.0714855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.522298
• LogD (pH = 7.4): 3.7771475
• Log P: 3.781593
• 摩尔折射率: 122.5127 cm^3
• 极化性: 48.691017 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.12
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6