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

• ChemBase编号: 758909
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCC(C)C)NC(C)(C)C
• Canonical SMILES: CC(CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)NCC1CCCN(C1)C)C
• InChI: InChI=1S/C22H38N4O3S/c1-16(2)13-23-19-10-18(11-20(12-19)30(28,29)25-22(3,4)5)21(27)24-14-17-8-7-9-26(6)15-17/h10-12,16-17,23,25H,7-9,13-15H2,1-6H3,(H,24,27)
• InChIKey: UGXNBVNMMOLQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9659758
• LogD (pH = 7.4): 0.675688
• Log P: 1.8862494
• 摩尔折射率: 125.0016 cm^3
• 极化性: 47.99745 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: 3.02
• LOG S: -4.38
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7