3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 652791
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC)ccc2)CC1)N(C)C
• Canonical SMILES: CNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-16-15(19)12-5-4-6-14(11-12)22-13-7-9-18(10-8-13)23(20,21)17(2)3/h4-6,11,13H,7-10H2,1-3H3,(H,16,19)
• InChIKey: WHUNKTGUBKLUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.511969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37007362
• LogD (pH = 7.4): -0.37007213
• Log P: -0.3700721
• 摩尔折射率: 88.3877 cm^3
• 极化性: 34.730915 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3