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

• ChemBase编号: 208260
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c12c(nc(C(=O)NC3CC(NC(C3)(C)C)(C)C)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC(C)(C)NC(C1)(C)C)OC
• InChI: InChI=1S/C29H34N4O3/c1-28(2)15-17(16-29(3,4)33-28)30-27(34)23-14-20-19-9-7-8-10-22(19)31-25(20)26(32-23)21-13-18(35-5)11-12-24(21)36-6/h7-14,17,31,33H,15-16H2,1-6H3,(H,30,34)
• InChIKey: XKQDGHZFFBECRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264170
• PubChem CID: 6216589

理论计算性质

• Acid pKa: 12.169348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8568582
• LogD (pH = 7.4): 1.2932763
• Log P: 3.9690957
• 摩尔折射率: 140.8794 cm^3
• 极化性: 58.4412 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5
• 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