4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-propylbenzamide

• ChemBase编号: 481279
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCC)C)cc1)N(C)C
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-5-12-20(4)18(22)15-6-8-16(9-7-15)25-17-10-13-21(14-11-17)26(23,24)19(2)3/h6-9,17H,5,10-14H2,1-4H3
• InChIKey: VSXSPYRCKVQLCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7329328
• LogD (pH = 7.4): 0.7329343
• Log P: 0.73293436
• 摩尔折射率: 102.557 cm^3
• 极化性: 40.230797 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5