1-phenyl-N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 458599
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12c(N3CC(CNS(=O)(=O)Cc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H22N6O2S/c25-27(26,11-14-5-2-1-3-6-14)23-9-15-7-4-8-24(10-15)18-16-17(20-12-19-16)21-13-22-18/h1-3,5-6,12-13,15,23H,4,7-11H2,(H,19,20,21,22)
• InChIKey: QWHFMOMBPQUSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.772213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1981794
• LogD (pH = 7.4): 1.3047838
• Log P: 1.3098401
• 摩尔折射率: 104.2097 cm^3
• 极化性: 40.41882 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5