4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide

• ChemBase编号: 403331
• 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)NC(CCn2nccc2)C)cc1)N(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)CCn1cccn1
• InChI: InChI=1S/C21H31N5O4S/c1-17(9-14-25-13-4-12-22-25)23-21(27)18-5-7-19(8-6-18)30-20-10-15-26(16-11-20)31(28,29)24(2)3/h4-8,12-13,17,20H,9-11,14-16H2,1-3H3,(H,23,27)
• InChIKey: PDQLVRWYMJWBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[4-(pyrazol-1-yl)butan-2-yl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.15994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33590594
• LogD (pH = 7.4): 0.33604187
• Log P: 0.3360436
• 摩尔折射率: 130.6643 cm^3
• 极化性: 46.646416 Å^3
• 极化表面积: 96.77 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: 8
• 质子供体: 1
• Log P: 0.95
• LOG S: -6.18
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7