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

• ChemBase编号: 605385
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCCF)ccc2)CC1)N(C)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24FN3O4S/c1-19(2)25(22,23)20-10-6-14(7-11-20)24-15-5-3-4-13(12-15)16(21)18-9-8-17/h3-5,12,14H,6-11H2,1-2H3,(H,18,21)
• InChIKey: UXLADTJHFJGIMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16908379
• LogD (pH = 7.4): -0.16908236
• Log P: -0.16908231
• 摩尔折射率: 92.9879 cm^3
• 极化性: 36.32982 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 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: -2.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5