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

• ChemBase编号: 792142
• 分子式: C18H29N3O4S2
• 平均质量: 415.57056
• 单一同位素质量: 415.15994842
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCSC)cc1)N(C)C
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S2/c1-20(2)27(23,24)21-12-9-17(10-13-21)25-16-7-5-15(6-8-16)18(22)19-11-4-14-26-3/h5-8,17H,4,9-14H2,1-3H3,(H,19,22)
• InChIKey: RHUQSSXBZCEWBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6381626
• LogD (pH = 7.4): 0.6381642
• Log P: 0.6381642
• 摩尔折射率: 110.225 cm^3
• 极化性: 43.29588 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6