4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide

• ChemBase编号: 404790
• 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(Cc2n(ccn2)CC)C)cc1)N(C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H31N5O4S/c1-5-25-15-12-22-20(25)16-24(4)21(27)17-6-8-18(9-7-17)30-19-10-13-26(14-11-19)31(28,29)23(2)3/h6-9,12,15,19H,5,10-11,13-14,16H2,1-4H3
• InChIKey: GHTRKPSQJJQQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethylimidazol-2-yl)methyl]-N-methylbenzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.42102927
• LogD (pH = 7.4): 0.09659999
• Log P: 0.11325755
• 摩尔折射率: 119.8241 cm^3
• 极化性: 46.571827 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: 0.35
• LOG S: -4.43
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5