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

• ChemBase编号: 823490
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-14-5-4-6-16(13-14)18-17(21)8-7-15-9-11-20(12-10-15)24(22,23)19(2)3/h4-6,13,15H,7-12H2,1-3H3,(H,18,21)
• InChIKey: RIGSWZDHDLLBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5574031
• LogD (pH = 7.4): 1.5574044
• Log P: 1.5574044
• 摩尔折射率: 97.3049 cm^3
• 极化性: 37.8243 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4