3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 611990
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cscc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCc1cscc1
• InChI: InChI=1S/C19H25N3O4S2/c1-21(2)28(24,25)22-9-6-17(7-10-22)26-18-5-3-4-16(12-18)19(23)20-13-15-8-11-27-14-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3,(H,20,23)
• InChIKey: GKOCPRUCDPMFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1348416
• LogD (pH = 7.4): 1.134843
• Log P: 1.134843
• 摩尔折射率: 110.1061 cm^3
• 极化性: 42.976078 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: 1.64
• LOG S: -5.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5