N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 393166
• 分子式: C21H31N5O4S
• 平均质量: 449.56694
• 单一同位素质量: 449.2096755
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCn2nc(cc2C)C)cc1)N(C)C
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H31N5O4S/c1-16-15-17(2)26(23-16)14-11-22-21(27)18-5-7-19(8-6-18)30-20-9-12-25(13-10-20)31(28,29)24(3)4/h5-8,15,20H,9-14H2,1-4H3,(H,22,27)
• InChIKey: YZDMZOIRGUXANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.041549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18745948
• LogD (pH = 7.4): 0.19040267
• Log P: 0.19044034
• 摩尔折射率: 131.1213 cm^3
• 极化性: 46.49194 Å^3
• 极化表面积: 96.77 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: 8
• 质子供体: 1
• Log P: 0.93
• LOG S: -6.6
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6