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

• ChemBase编号: 362943
• 分子式: C21H33N3O5S
• 平均质量: 439.56882
• 单一同位素质量: 439.21409217
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CC(OCC2)(C)C)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H33N3O5S/c1-21(2)15-17(11-14-28-21)22-20(25)16-5-7-18(8-6-16)29-19-9-12-24(13-10-19)30(26,27)23(3)4/h5-8,17,19H,9-15H2,1-4H3,(H,22,25)
• InChIKey: NJJGGUVCJKFMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.154282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28826404
• LogD (pH = 7.4): 0.28826568
• Log P: 0.2882657
• 摩尔折射率: 115.9202 cm^3
• 极化性: 45.73549 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -5.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4