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

• ChemBase编号: 404972
• 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)NC(c2nccs2)C)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC(c1nccs1)C
• InChI: InChI=1S/C19H26N4O4S2/c1-14(19-20-10-13-28-19)21-18(24)15-4-6-16(7-5-15)27-17-8-11-23(12-9-17)29(25,26)22(2)3/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: WOOLWHZOOWZAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.847125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65495414
• LogD (pH = 7.4): 0.65512234
• Log P: 0.6551245
• 摩尔折射率: 112.0296 cm^3
• 极化性: 43.969086 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 0.65
• LOG S: -5.54
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5