N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide

• ChemBase编号: 202292
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(C(=O)NCCC1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCNC1=O)c[nH]2
• InChI: InChI=1S/C17H21N3O3/c1-23-12-4-5-15-14(9-12)11(10-20-15)6-8-19-17(22)13-3-2-7-18-16(13)21/h4-5,9-10,13,20H,2-3,6-8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: VUOSKYDVWYHMGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258202
• PubChem CID: 3543999

理论计算性质

• Acid pKa: 13.3681345
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.97059673
• LogD (pH = 7.4): 0.9705963
• Log P: 0.97059673
• 摩尔折射率: 86.7868 cm^3
• 极化性: 34.463 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 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