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

• ChemBase编号: 732497
• 分子式: C23H34N4O4S
• 平均质量: 462.60546
• 单一同位素质量: 462.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCc1cocc1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCc2ccoc2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C23H34N4O4S/c1-23(2,3)26-32(29,30)21-11-19(10-20(12-21)24-14-18-7-9-31-16-18)22(28)25-13-17-6-5-8-27(4)15-17/h7,9-12,16-17,24,26H,5-6,8,13-15H2,1-4H3,(H,25,28)
• InChIKey: OCPBJXIYWATOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.968498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3441092
• LogD (pH = 7.4): 0.29625517
• Log P: 1.5065169
• 摩尔折射率: 128.3834 cm^3
• 极化性: 48.94694 Å^3
• 极化表面积: 103.68 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: 6
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 8