N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 691668
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)CC)C1)CCc1ccccc1
• Canonical SMILES: CCC(NC(=O)C1CCC(=O)N(C1)CCc1ccccc1)(CO)CO
• InChI: InChI=1S/C19H28N2O4/c1-2-19(13-22,14-23)20-18(25)16-8-9-17(24)21(12-16)11-10-15-6-4-3-5-7-15/h3-7,16,22-23H,2,8-14H2,1H3,(H,20,25)
• InChIKey: OIIFVAAHVHNEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.158097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37981695
• LogD (pH = 7.4): 0.37981662
• Log P: 0.37981728
• 摩尔折射率: 95.345 cm^3
• 极化性: 37.211594 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8