1-(dimethylsulfamoyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 525066
• 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)Nc2ccc(Oc3cnccc3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)N(C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O4S/c1-22(2)28(25,26)23-12-9-15(10-13-23)19(24)21-16-5-7-17(8-6-16)27-18-4-3-11-20-14-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: LEWZYPRHGIVPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6460887
• LogD (pH = 7.4): 0.69279003
• Log P: 0.6934276
• 摩尔折射率: 107.1715 cm^3
• 极化性: 41.825356 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: 0.91
• LOG S: -2.93
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4