1-(dimethylsulfamoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 533344
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)N(C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H24N4O4S/c1-22(2)28(25,26)23-12-10-15(11-13-23)19(24)21-16-8-9-18(20-14-16)27-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,21,24)
• InChIKey: XDDRNDHTRUHVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8902855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2878684
• LogD (pH = 7.4): 1.2878836
• Log P: 1.2878852
• 摩尔折射率: 107.485 cm^3
• 极化性: 41.82973 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.84
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4