N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-[2-(phenylformamido)acetyl]piperidine-4-carboxamide

• ChemBase编号: 219035
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)CCC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCN(CC1)C(=O)CNC(=O)c1ccccc1)c[nH]2
• InChI: InChI=1S/C26H30N4O4/c1-34-21-7-8-23-22(15-21)20(16-28-23)9-12-27-25(32)19-10-13-30(14-11-19)24(31)17-29-26(33)18-5-3-2-4-6-18/h2-8,15-16,19,28H,9-14,17H2,1H3,(H,27,32)(H,29,33)
• InChIKey: RHVFYLJVYBOXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-[2-(phenylformamido)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-[2-(phenylformamido)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164274945
• PubChem CID: 16408962

理论计算性质

• Acid pKa: 14.8369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6100234
• LogD (pH = 7.4): 1.6100241
• Log P: 1.6100241
• 摩尔折射率: 129.7514 cm^3
• 极化性: 50.573837 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 8
• 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