3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 771710
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-20(2)25(23,24)21-11-5-6-14(13-21)9-10-17(22)19-12-15-7-3-4-8-16(15)18/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,19,22)
• InChIKey: QYYFIJTUAITOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(dimethylamino)sulfonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.768179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97154194
• LogD (pH = 7.4): 0.9715433
• Log P: 0.9715434
• 摩尔折射率: 95.4573 cm^3
• 极化性: 37.61525 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5