4-[1-(pyridin-3-yl)-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl]morpholine

• ChemBase编号: 664182
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1cccnc1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H26N4O/c1-2-6-20-18(5-1)19-15-25(9-7-21(19)24-20)16-22(17-4-3-8-23-14-17)26-10-12-27-13-11-26/h1-6,8,14,22,24H,7,9-13,15-16H2
• InChIKey: FROFNLYGKNBIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-3-yl)-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl]morpholine
• IUPAC传统名: 4-[1-(pyridin-3-yl)-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl]morpholine
• 别名: 2-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30965805
• LogD (pH = 7.4): 1.4519974
• Log P: 2.1113045
• 摩尔折射率: 108.2042 cm^3
• 极化性: 43.05047 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.57
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4