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

• ChemBase编号: 202252
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(C(=O)NCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CCCNC1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c20-15-13(5-3-8-17-15)16(21)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,19H,3,5,7-9H2,(H,17,20)(H,18,21)
• InChIKey: FKXAJNOFYUIVAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258162
• PubChem CID: 5020167

理论计算性质

• Acid pKa: 13.381875
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.128268
• LogD (pH = 7.4): 1.1282675
• Log P: 1.128268
• 摩尔折射率: 80.3236 cm^3
• 极化性: 31.94774 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 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