N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 628516
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C17H28N2O3/c1-22-12-11-19-13-15(7-8-16(19)20)17(21)18-10-9-14-5-3-2-4-6-14/h5,15H,2-4,6-13H2,1H3,(H,18,21)
• InChIKey: MIBKLYWGTXAQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.899925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9123639
• LogD (pH = 7.4): 0.91236407
• Log P: 0.91236407
• 摩尔折射率: 86.8769 cm^3
• 极化性: 33.460716 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: 1.93
• LOG S: -2.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6