3-(tert-butylsulfamoyl)-5-(cyclobutylamino)-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase编号: 501265
• 分子式: C22H36N4O3S
• 平均质量: 436.61124
• 单一同位素质量: 436.25081203
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCC2CN(CCC2)C)c1)NC1CCC1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NC2CCC2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C22H36N4O3S/c1-22(2,3)25-30(28,29)20-12-17(11-19(13-20)24-18-8-5-9-18)21(27)23-14-16-7-6-10-26(4)15-16/h11-13,16,18,24-25H,5-10,14-15H2,1-4H3,(H,23,27)
• InChIKey: COCQXLWIPXLPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-5-(cyclobutylamino)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-5-(cyclobutylamino)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-5-(cyclobutylamino)-N-[(1-methyl-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.299496
• LogD (pH = 7.4): 0.3416175
• Log P: 1.5519781
• 摩尔折射率: 123.0696 cm^3
• 极化性: 47.273117 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.969188
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3