4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 495996
• 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)N(Cc2cn(nc2)C)CC)cc1)N(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H31N5O4S/c1-5-25(16-17-14-22-24(4)15-17)21(27)18-6-8-19(9-7-18)30-20-10-12-26(13-11-20)31(28,29)23(2)3/h6-9,14-15,20H,5,10-13,16H2,1-4H3
• InChIKey: HHUAYVISXAFGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36266336
• LogD (pH = 7.4): 0.3627441
• Log P: 0.3627451
• 摩尔折射率: 131.549 cm^3
• 极化性: 46.56467 Å^3
• 极化表面积: 87.98 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: 0
• Log P: 0.62
• LOG S: -4.46
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5