1-(dimethylsulfamoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 533629
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)N(C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C17H22N4O3S2/c1-20(2)26(23,24)21-9-3-4-14(10-21)17(22)19-15-7-5-13(6-8-15)16-11-25-12-18-16/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,19,22)
• InChIKey: LBSAKQAGPHSGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.645223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2585195
• LogD (pH = 7.4): 1.2585877
• Log P: 1.2585888
• 摩尔折射率: 102.9062 cm^3
• 极化性: 41.10184 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.09
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3