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

• ChemBase编号: 485642
• 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)NCCCC)cc1)N(C)C
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-4-5-12-19-18(22)15-6-8-16(9-7-15)25-17-10-13-21(14-11-17)26(23,24)20(2)3/h6-9,17H,4-5,10-14H2,1-3H3,(H,19,22)
• InChIKey: AYCOBHPFCZIQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9538253
• LogD (pH = 7.4): 0.9538269
• Log P: 0.9538269
• 摩尔折射率: 102.2613 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6