2-methyl-4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 593391
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: C(=O)(N1CC=CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCC=CC1
• InChI: InChI=1S/C17H19NO2/c1-17(2,20)10-9-14-7-6-8-15(13-14)16(19)18-11-4-3-5-12-18/h3-4,6-8,13,20H,5,11-12H2,1-2H3
• InChIKey: ICSWDQKLWNBYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)phenyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.71274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.319236
• LogD (pH = 7.4): 2.3192358
• Log P: 2.319236
• 摩尔折射率: 79.5392 cm^3
• 极化性: 30.114902 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.05
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3