N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide

• ChemBase编号: 218575
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: c12c(N3CCC(C(=O)NCCc4c5c([nH]c4)cc(cc5)OC)CC3)ncnc1nc[nH]2
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)C1CCN(CC1)c1ncnc2c1[nH]cn2
• InChI: InChI=1S/C22H25N7O2/c1-31-16-2-3-17-15(11-24-18(17)10-16)4-7-23-22(30)14-5-8-29(9-6-14)21-19-20(26-12-25-19)27-13-28-21/h2-3,10-14,24H,4-9H2,1H3,(H,23,30)(H,25,26,27,28)
• InChIKey: KBJBHLLTPLKHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide

登记号

• PubChem SID: 164274485
• PubChem CID: 16408532

理论计算性质

• Acid pKa: 10.160843
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6685224
• LogD (pH = 7.4): 1.8048265
• Log P: 1.8075687
• 摩尔折射率: 119.9658 cm^3
• 极化性: 45.863976 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