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

• ChemBase编号: 474628
• 分子式: C22H28FN3O4S
• 平均质量: 449.5388232
• 单一同位素质量: 449.17845561
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2ccc(cc2)F)C)cc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C22H28FN3O4S/c1-16(17-4-8-19(23)9-5-17)24-22(27)18-6-10-20(11-7-18)30-21-12-14-26(15-13-21)31(28,29)25(2)3/h4-11,16,21H,12-15H2,1-3H3,(H,24,27)
• InChIKey: MQHMNZKWCZEUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9136765
• LogD (pH = 7.4): 1.9136779
• Log P: 1.913678
• 摩尔折射率: 117.6355 cm^3
• 极化性: 45.815388 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: 2.45
• LOG S: -6.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5