1-(2-methoxyethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 848774
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C1(C(=O)N(CC#C)CC=C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(CC#C)CC=C
• InChI: InChI=1S/C15H22N2O3/c1-4-8-16(9-5-2)15(19)13-6-7-14(18)17(12-13)10-11-20-3/h1,5,13H,2,6-12H2,3H3
• InChIKey: PLUJHOJBGIJVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-methoxyethyl)-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.020054104
• LogD (pH = 7.4): 0.020054283
• Log P: 0.020054284
• 摩尔折射率: 77.2435 cm^3
• 极化性: 29.417862 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7