4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 457111
• 分子式: C19H26N4O4S2
• 平均质量: 438.56414
• 单一同位素质量: 438.13954733
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2nccs2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1nccs1
• InChI: InChI=1S/C19H26N4O4S2/c1-21(2)29(25,26)23-11-8-17(9-12-23)27-16-6-4-15(5-7-16)19(24)22(3)14-18-20-10-13-28-18/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3
• InChIKey: UATXUPOIKMKYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3098413
• LogD (pH = 7.4): 0.3100339
• Log P: 0.31003633
• 摩尔折射率: 112.4324 cm^3
• 极化性: 43.968887 Å^3
• 极化表面积: 83.05 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: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -4.24
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5