1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 708176
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(N1CCC(CC1)(c1ncccc1)O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H24N2O3/c1-21(2,26)11-10-17-6-8-18(9-7-17)20(25)24-15-12-22(27,13-16-24)19-5-3-4-14-23-19/h3-9,14,26-27H,12-13,15-16H2,1-2H3
• InChIKey: HMEMNZZYQPNIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.203455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7686367
• LogD (pH = 7.4): 1.8088237
• Log P: 1.8093635
• 摩尔折射率: 102.1322 cm^3
• 极化性: 39.667755 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4