4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)ethyl]benzamide

• ChemBase编号: 425309
• 分子式: C20H27N3O4S2
• 平均质量: 437.57608
• 单一同位素质量: 437.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2sccc2)C)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC(c1cccs1)C
• InChI: InChI=1S/C20H27N3O4S2/c1-15(19-5-4-14-28-19)21-20(24)16-6-8-17(9-7-16)27-18-10-12-23(13-11-18)29(25,26)22(2)3/h4-9,14-15,18H,10-13H2,1-3H3,(H,21,24)
• InChIKey: SAMUJTHMMAAGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)ethyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[1-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.985637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6838559
• LogD (pH = 7.4): 1.6838574
• Log P: 1.6838574
• 摩尔折射率: 114.309 cm^3
• 极化性: 44.811054 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.36
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5