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

• ChemBase编号: 351055
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccncc2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCCc1ccncc1
• InChI: InChI=1S/C21H28N4O4S/c1-24(2)30(27,28)25-15-10-20(11-16-25)29-19-5-3-18(4-6-19)21(26)23-14-9-17-7-12-22-13-8-17/h3-8,12-13,20H,9-11,14-16H2,1-2H3,(H,23,26)
• InChIKey: DEJROAZXTKUZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30909324
• LogD (pH = 7.4): 0.42365357
• Log P: 0.42538983
• 摩尔折射率: 115.5984 cm^3
• 极化性: 45.237736 Å^3
• 极化表面积: 91.84 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -5.66
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6