1-(2H-1,3-benzodioxol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207823
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C28H30N4O3/c1-27(2)13-17(14-28(3,4)32-27)29-26(33)21-12-19-18-7-5-6-8-20(18)30-25(19)24(31-21)16-9-10-22-23(11-16)35-15-34-22/h5-12,17,30,32H,13-15H2,1-4H3,(H,29,33)
• InChIKey: PWMKFJBBYBNLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263733
• PubChem CID: 5577522

理论计算性质

• Acid pKa: 12.379232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7954299
• LogD (pH = 7.4): 1.2318548
• Log P: 3.9172313
• 摩尔折射率: 133.7199 cm^3
• 极化性: 55.845665 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds