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

• ChemBase编号: 351318
• 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)NC2(CC2)C)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1(C)CC1
• InChI: InChI=1S/C18H27N3O4S/c1-18(10-11-18)19-17(22)14-4-6-15(7-5-14)25-16-8-12-21(13-9-16)26(23,24)20(2)3/h4-7,16H,8-13H2,1-3H3,(H,19,22)
• InChIKey: SDGKDIYYJXIMSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37606755
• LogD (pH = 7.4): 0.3760691
• Log P: 0.37606913
• 摩尔折射率: 100.2371 cm^3
• 极化性: 39.512096 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: 0.55
• LOG S: -2.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4