N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase编号: 473177
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(=CCC1)CNC(=O)COc1ccccc1)C1C=CCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C20H26N2O2/c23-20(16-24-19-11-5-2-6-12-19)21-14-17-8-7-13-22(15-17)18-9-3-1-4-10-18/h2-3,5-6,8-9,11-12,18H,1,4,7,10,13-16H2,(H,21,23)
• InChIKey: WQGMWPRWMXYMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC传统名: N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-2-phenoxyacetamide
• 别名: N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.279947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37985358
• LogD (pH = 7.4): 1.3359596
• Log P: 2.6192362
• 摩尔折射率: 98.1896 cm^3
• 极化性: 37.590702 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6