N-[2-(1H-indol-3-yl)ethyl]-2-{[4-oxo-6-(piperidin-1-ylmethyl)-4H-pyran-3-yl]oxy}acetamide

• ChemBase编号: 224350
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c(=O)cc(oc1)CN1CCCCC1)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1coc(cc1=O)CN1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O4/c27-21-12-18(14-26-10-4-1-5-11-26)29-15-22(21)30-16-23(28)24-9-8-17-13-25-20-7-3-2-6-19(17)20/h2-3,6-7,12-13,15,25H,1,4-5,8-11,14,16H2,(H,24,28)
• InChIKey: QDBANFZGCXQZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-{[4-oxo-6-(piperidin-1-ylmethyl)-4H-pyran-3-yl]oxy}acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-{[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy}acetamide

登记号

• PubChem SID: 164280260
• PubChem CID: 51052313

理论计算性质

• Acid pKa: 15.031606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53856206
• LogD (pH = 7.4): 1.9895531
• Log P: 2.178071
• 摩尔折射率: 117.1433 cm^3
• 极化性: 45.4025 Å^3
• 极化表面积: 83.66 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