4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-fluoro-2-methylphenyl)methyl]benzamide

• ChemBase编号: 397913
• 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)NCc2c(ccc(c2)F)C)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C22H28FN3O4S/c1-16-4-7-19(23)14-18(16)15-24-22(27)17-5-8-20(9-6-17)30-21-10-12-26(13-11-21)31(28,29)25(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)
• InChIKey: IAHCWGGWDNKAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-fluoro-2-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-fluoro-2-methylphenyl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-(5-fluoro-2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.0132675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0105228
• LogD (pH = 7.4): 2.0105243
• Log P: 2.0105243
• 摩尔折射率: 118.2579 cm^3
• 极化性: 45.741325 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: 2.59
• LOG S: -6.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5