N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase编号: 218414
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: c12c(N3CC(C(=O)NCCc4c5c([nH]c4)ccc(c5)OC)CCC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)c1ncnc3c1nc[nH]3)c[nH]2
• InChI: InChI=1S/C22H25N7O2/c1-31-16-4-5-18-17(9-16)14(10-24-18)6-7-23-22(30)15-3-2-8-29(11-15)21-19-20(26-12-25-19)27-13-28-21/h4-5,9-10,12-13,15,24H,2-3,6-8,11H2,1H3,(H,23,30)(H,25,26,27,28)
• InChIKey: QBNWVXYLXLVUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

登记号

• PubChem SID: 164274324
• PubChem CID: 16408381

理论计算性质

• Acid pKa: 9.840128
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8948891
• LogD (pH = 7.4): 2.001134
• Log P: 2.0059338
• 摩尔折射率: 118.1916 cm^3
• 极化性: 45.860542 Å^3
• 极化表面积: 111.82 Å^2
• 可自由旋转的化学键: 6
• 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