2-methoxy-N-{[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

• ChemBase编号: 627711
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(#CCC)CN1CC=C(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1=CCN(CC1)CC#CCC
• InChI: InChI=1S/C14H22N2O2/c1-3-4-5-8-16-9-6-13(7-10-16)11-15-14(17)12-18-2/h6H,3,7-12H2,1-2H3,(H,15,17)
• InChIKey: GQYFFQQDKQITFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[1-(pent-2-yn-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}acetamide
• 别名: 2-methoxy-N-[(1-pent-2-yn-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.151607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4040829
• LogD (pH = 7.4): 0.31964037
• Log P: 0.8440366
• 摩尔折射率: 74.3861 cm^3
• 极化性: 27.874006 Å^3
• 极化表面积: 41.57 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: 1.01
• LOG S: -1.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7