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

• ChemBase编号: 678851
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CCC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-20(2)26(23,24)21-12-10-17(11-13-21)25-16-8-6-14(7-9-16)18(22)19-15-4-3-5-15/h6-9,15,17H,3-5,10-13H2,1-2H3,(H,19,22)
• InChIKey: FCDLRLVVOWUHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5400595
• LogD (pH = 7.4): 0.5400611
• Log P: 0.5400611
• 摩尔折射率: 100.1999 cm^3
• 极化性: 39.51212 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4