N-benzyl-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 366866
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)25(23,24)21-13-11-16(12-14-21)9-10-18(22)20(3)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: WPEXUCCPOQKJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9745623
• LogD (pH = 7.4): 0.9745638
• Log P: 0.9745638
• 摩尔折射率: 100.2146 cm^3
• 极化性: 39.747013 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.08
• LOG S: -3.99
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5