N-[2-(benzyloxy)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 757471
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCC(C(=O)NCCOCc2ccccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C17H24N2O3/c1-2-19-12-15(8-9-16(19)20)17(21)18-10-11-22-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,18,21)
• InChIKey: CHMMBCJNDMSEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.694764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9183263
• LogD (pH = 7.4): 0.91832644
• Log P: 0.91832644
• 摩尔折射率: 84.9651 cm^3
• 极化性: 32.966217 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.12
• LOG S: -2.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7