N-(1H-indol-5-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 583932
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H19N3O2/c20-15(11-19-8-2-1-3-16(19)21)18-10-12-4-5-14-13(9-12)6-7-17-14/h4-7,9,17H,1-3,8,10-11H2,(H,18,20)
• InChIKey: WILWIDXGSOHTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(1H-indol-5-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.440934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8065873
• LogD (pH = 7.4): 0.8065873
• Log P: 0.8065873
• 摩尔折射率: 80.2582 cm^3
• 极化性: 31.945189 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.01
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4