4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 458207
• 分子式: C13H17F2N3O3S
• 平均质量: 333.3541864
• 单一同位素质量: 333.09586886
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(CC2)(F)F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H17F2N3O3S/c1-16-22(20,21)11-4-2-3-10(9-11)17-12(19)18-7-5-13(14,15)6-8-18/h2-4,9,16H,5-8H2,1H3,(H,17,19)
• InChIKey: LZVHWCOKCZKCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-{3-[(methylamino)sulfonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.03239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2241824
• LogD (pH = 7.4): 1.2232976
• Log P: 1.2241936
• 摩尔折射率: 78.0483 cm^3
• 极化性: 29.748543 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.82
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2