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

• ChemBase编号: 486960
• 分子式: C20H33N3O5S
• 平均质量: 427.55812
• 单一同位素质量: 427.21409217
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(C(C)C)CCOC)cc1)N(C)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H33N3O5S/c1-16(2)23(14-15-27-5)20(24)17-6-8-18(9-7-17)28-19-10-12-22(13-11-19)29(25,26)21(3)4/h6-9,16,19H,10-15H2,1-5H3
• InChIKey: MULAQLZGEKOIJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58001
• LogD (pH = 7.4): 0.5800114
• Log P: 0.5800114
• 摩尔折射率: 113.4953 cm^3
• 极化性: 44.61945 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -4.14
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5