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

• ChemBase编号: 209911
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: c12c(nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1)OC
• InChI: InChI=1S/C32H32N4O3/c1-38-23-12-13-29(39-2)26(18-23)31-30-25(24-10-6-7-11-27(24)34-30)19-28(35-31)32(37)33-22-14-16-36(17-15-22)20-21-8-4-3-5-9-21/h3-13,18-19,22,34H,14-17,20H2,1-2H3,(H,33,37)
• InChIKey: QLLLGFMAOYLOFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265821
• PubChem CID: 5578990

理论计算性质

• Acid pKa: 12.162246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8646646
• LogD (pH = 7.4): 3.6006277
• Log P: 4.8023925
• 摩尔折射率: 152.6727 cm^3
• 极化性: 62.53632 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds