1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase编号: 382484
• 分子式: C20H28N6O4S
• 平均质量: 448.53912
• 单一同位素质量: 448.18927441
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1nc([nH]c1)C)N(C)C
• Canonical SMILES: Cc1[nH]cc(n1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H28N6O4S/c1-13-22-10-17(24-13)11-23-16-7-15(8-18(9-16)31(29,30)25(2)3)20(28)26-6-4-5-14(12-26)19(21)27/h7-10,14,23H,4-6,11-12H2,1-3H3,(H2,21,27)(H,22,24)
• InChIKey: RLTIDLZXWCWSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide
• 别名: 1-(3-[(dimethylamino)sulfonyl]-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.433338
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.103478
• LogD (pH = 7.4): -1.0674232
• Log P: -0.96998554
• 摩尔折射率: 118.6109 cm^3
• 极化性: 44.890778 Å^3
• 极化表面积: 141.49 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: 6
• 质子供体: 3
• Log P: -0.51
• LOG S: -3.4
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 6