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

• ChemBase编号: 774976
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2sccc2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCc1cccs1
• InChI: InChI=1S/C19H25N3O4S2/c1-21(2)28(24,25)22-11-9-17(10-12-22)26-16-7-5-15(6-8-16)19(23)20-14-18-4-3-13-27-18/h3-8,13,17H,9-12,14H2,1-2H3,(H,20,23)
• InChIKey: FANHOZMHYSUDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2672809
• LogD (pH = 7.4): 1.2672824
• Log P: 1.2672824
• 摩尔折射率: 109.8902 cm^3
• 极化性: 42.978054 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: -6.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5