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

• ChemBase编号: 384928
• 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)NCc1c(nc[nH]1)C)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H28N6O4S/c1-13-18(24-12-23-13)10-22-16-7-15(8-17(9-16)31(29,30)25(2)3)20(28)26-6-4-5-14(11-26)19(21)27/h7-9,12,14,22H,4-6,10-11H2,1-3H3,(H2,21,27)(H,23,24)
• InChIKey: RIMPLGXVDXNWKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8816253
• LogD (pH = 7.4): -1.1678609
• Log P: -1.1231508
• 摩尔折射率: 119.1614 cm^3
• 极化性: 44.892242 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: -0.56
• LOG S: -2.98
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 6