N-[3-(methylsulfamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 461118
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(c3ncncc3)CCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H21N5O3S/c1-18-26(24,25)15-6-2-5-14(10-15)21-17(23)22-9-3-4-13(11-22)16-7-8-19-12-20-16/h2,5-8,10,12-13,18H,3-4,9,11H2,1H3,(H,21,23)
• InChIKey: CAYSDZWPKBUYGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7879009
• LogD (pH = 7.4): 0.78704274
• Log P: 0.7879391
• 摩尔折射率: 99.3437 cm^3
• 极化性: 37.949955 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.76
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3