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

• ChemBase编号: 557369
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: N1(CC(C1)c1ccncc1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CC(C1)c1ccncc1)(O)C
• InChI: InChI=1S/C20H22N2O/c1-20(2,23)10-7-16-3-5-17(6-4-16)13-22-14-19(15-22)18-8-11-21-12-9-18/h3-6,8-9,11-12,19,23H,13-15H2,1-2H3
• InChIKey: DNTHODXCPLSLGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06288086
• LogD (pH = 7.4): 1.8709953
• Log P: 2.6021783
• 摩尔折射率: 91.3564 cm^3
• 极化性: 35.848995 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.33
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5