2-methyl-4-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 529956
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H20N2O2/c1-20(2,24)9-6-15-4-3-5-17(12-15)19(23)22-13-18(14-22)16-7-10-21-11-8-16/h3-5,7-8,10-12,18,24H,13-14H2,1-2H3
• InChIKey: OYIAHLPHNRKBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8444445
• LogD (pH = 7.4): 1.9570721
• Log P: 1.9587741
• 摩尔折射率: 91.6855 cm^3
• 极化性: 35.36639 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4