3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide

• ChemBase编号: 418296
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(C#N)CCC2)ccc1)N(C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N5O3S/c1-19(2)24(22,23)18-14-7-3-6-13(9-14)17-15(21)20-8-4-5-12(10-16)11-20/h3,6-7,9,12,18H,4-5,8,11H2,1-2H3,(H,17,21)
• InChIKey: XUGMLSXKCUOIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide
• 别名: 3-cyano-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.728028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.023836836
• LogD (pH = 7.4): -0.02401425
• Log P: -0.023833334
• 摩尔折射率: 91.8496 cm^3
• 极化性: 35.24343 Å^3
• 极化表面积: 105.54 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.08
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 2