3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 767835
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)N(C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O5S/c1-19(2)26(22,23)20-10-7-15(8-11-20)25-16-6-4-5-14(13-16)17(21)18-9-12-24-3/h4-6,13,15H,7-12H2,1-3H3,(H,18,21)
• InChIKey: BGRNZNBKJPQEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.569978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41704908
• LogD (pH = 7.4): -0.41704765
• Log P: -0.4170476
• 摩尔折射率: 99.4312 cm^3
• 极化性: 39.12214 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.57
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6