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

• ChemBase编号: 382760
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC(=C)C)CC)cc1)N(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)CC(=C)C
• InChI: InChI=1S/C20H31N3O4S/c1-6-22(15-16(2)3)20(24)17-7-9-18(10-8-17)27-19-11-13-23(14-12-19)28(25,26)21(4)5/h7-10,19H,2,6,11-15H2,1,3-5H3
• InChIKey: NCBIPCHJDXPIQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1850215
• LogD (pH = 7.4): 1.1850231
• Log P: 1.1850231
• 摩尔折射率: 111.4777 cm^3
• 极化性: 43.657997 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.57
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5