N-(2-methylprop-2-en-1-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 362650
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC(C(=O)NCC(=C)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCC(=C)C
• InChI: InChI=1S/C19H26N2O2/c1-15(2)13-20-19(23)17-10-11-18(22)21(14-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,1,6,9-14H2,2H3,(H,20,23)
• InChIKey: ZPNZUUYJMFLRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(2-methyl-2-propen-1-yl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.704223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3163347
• LogD (pH = 7.4): 2.316335
• Log P: 2.316335
• 摩尔折射率: 91.9737 cm^3
• 极化性: 35.715748 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7