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

• ChemBase编号: 429895
• 分子式: C21H26FN3O4S
• 平均质量: 435.5122432
• 单一同位素质量: 435.16280555
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cc(F)ccc3)ccc2)CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H26FN3O4S/c1-24(2)30(27,28)25-11-9-19(10-12-25)29-20-8-4-6-17(14-20)21(26)23-15-16-5-3-7-18(22)13-16/h3-8,13-14,19H,9-12,15H2,1-2H3,(H,23,26)
• InChIKey: CMBOZYGEHYUQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.541171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4971015
• LogD (pH = 7.4): 1.497103
• Log P: 1.497103
• 摩尔折射率: 113.2167 cm^3
• 极化性: 43.983803 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -6.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5