N-(4-chlorophenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide

• ChemBase编号: 764519
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24ClN3O3S/c1-19(2)24(22,23)20-11-3-4-13(12-20)5-10-16(21)18-15-8-6-14(17)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,21)
• InChIKey: HQNVZDSJPMLBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-chlorophenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• 别名: N-(4-chlorophenyl)-3-{1-[(dimethylamino)sulfonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.144689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.72598
• LogD (pH = 7.4): 1.7259814
• Log P: 1.7259815
• 摩尔折射率: 96.9915 cm^3
• 极化性: 37.960873 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4