4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methylpropyl)benzamide

• ChemBase编号: 734123
• 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)NCC(C)C)cc1)N(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-14(2)13-19-18(22)15-5-7-16(8-6-15)25-17-9-11-21(12-10-17)26(23,24)20(3)4/h5-8,14,17H,9-13H2,1-4H3,(H,19,22)
• InChIKey: PBBJEYSGGXGDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methylpropyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methylpropyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]piperidin-4-yl}oxy)-N-isobutylbenzamide

理论计算性质

JChem

• Acid pKa: 15.060799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8742294
• LogD (pH = 7.4): 0.87423104
• Log P: 0.8742311
• 摩尔折射率: 102.1319 cm^3
• 极化性: 40.23099 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.05
• LOG S: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5