3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 708916
• 分子式: C24H36N4O3S2
• 平均质量: 492.69764
• 单一同位素质量: 492.22288303
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCc1sc(cc1)C)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCc2ccc(s2)C)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H36N4O3S2/c1-17-8-9-21(32-17)15-25-20-11-19(12-22(13-20)33(30,31)27-24(2,3)4)23(29)26-14-18-7-6-10-28(5)16-18/h8-9,11-13,18,25,27H,6-7,10,14-16H2,1-5H3,(H,26,29)
• InChIKey: FXJXHDDKYOYZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-N-[(1-methyl-3-piperidinyl)methyl]-5-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.968135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07443326
• LogD (pH = 7.4): 1.7147746
• Log P: 2.9249887
• 摩尔折射率: 137.8162 cm^3
• 极化性: 52.48985 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.48
• LOG S: -5.55
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8