N-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 719694
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(NC1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-18(2,21)11-8-15-4-6-16(7-5-15)14-20-12-9-17(10-13-20)19-24(3,22)23/h4-7,17,19,21H,9-10,12-14H2,1-3H3
• InChIKey: ZSQZGJDZDQECDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.529327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2788541
• LogD (pH = 7.4): 0.4076783
• Log P: 0.8433517
• 摩尔折射率: 94.5321 cm^3
• 极化性: 38.044292 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5