N-{3-methyl-1-[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]butyl}acetamide

• ChemBase编号: 559387
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: C1(=CCCN(C1)CC#CCC)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCC#CCN1CCC=C(C1)C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C17H28N2O/c1-5-6-7-10-19-11-8-9-16(13-19)17(12-14(2)3)18-15(4)20/h9,14,17H,5,8,10-13H2,1-4H3,(H,18,20)
• InChIKey: LJOMNJWYFCNGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.0289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4731776
• LogD (pH = 7.4): 2.1883192
• Log P: 2.6888433
• 摩尔折射率: 86.0251 cm^3
• 极化性: 32.719425 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7