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

• ChemBase编号: 504946
• 分子式: C25H35FN4O3S
• 平均质量: 490.6338032
• 单一同位素质量: 490.24139022
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCc1cc(F)ccc1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCc2cccc(c2)F)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C25H35FN4O3S/c1-25(2,3)29-34(32,33)23-13-20(24(31)28-16-19-8-6-10-30(4)17-19)12-22(14-23)27-15-18-7-5-9-21(26)11-18/h5,7,9,11-14,19,27,29H,6,8,10,15-17H2,1-4H3,(H,28,31)
• InChIKey: BLJKKJQTTQWLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.968534
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34166664
• LogD (pH = 7.4): 1.2987092
• Log P: 2.5089757
• 摩尔折射率: 136.0864 cm^3
• 极化性: 51.734 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: -5.36
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8