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

• ChemBase编号: 209603
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C28H32N4O/c1-17-10-12-18(13-11-17)24-25-21(20-8-6-7-9-22(20)30-25)14-23(31-24)26(33)29-19-15-27(2,3)32-28(4,5)16-19/h6-14,19,30,32H,15-16H2,1-5H3,(H,29,33)
• InChIKey: VAPLTACBYNTHSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265513
• PubChem CID: 5578598

理论计算性质

• Acid pKa: 12.401792
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.685617
• LogD (pH = 7.4): 2.122043
• Log P: 4.9179387
• 摩尔折射率: 132.9942 cm^3
• 极化性: 55.26749 Å^3
• 极化表面积: 69.81 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