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

• ChemBase编号: 523670
• 分子式: C23H40N4O3S
• 平均质量: 452.6537
• 单一同位素质量: 452.28211216
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCCC(C)C)NC(C)(C)C
• Canonical SMILES: CC(CCNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)NCC1CCCN(C1)C)C
• InChI: InChI=1S/C23H40N4O3S/c1-17(2)9-10-24-20-12-19(13-21(14-20)31(29,30)26-23(3,4)5)22(28)25-15-18-8-7-11-27(6)16-18/h12-14,17-18,24,26H,7-11,15-16H2,1-6H3,(H,25,28)
• InChIKey: AEHZSWDUSFRNEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970804
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5994653
• LogD (pH = 7.4): 1.0422943
• Log P: 2.2528725
• 摩尔折射率: 129.6796 cm^3
• 极化性: 49.836864 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.55
• LOG S: -4.23
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8