3-(tert-butylsulfamoyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase编号: 435017
• 分子式: C24H40N4O3S
• 平均质量: 464.6644
• 单一同位素质量: 464.28211216
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NC/C=C/C(C)C)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NC/C=C/C(C)C)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H40N4O3S/c1-18(2)9-7-11-25-21-13-20(14-22(15-21)32(30,31)27-24(3,4)5)23(29)26-16-19-10-8-12-28(6)17-19/h7,9,13-15,18-19,25,27H,8,10-12,16-17H2,1-6H3,(H,26,29)/b9-7+
• InChIKey: BECVAJSNOHXSRF-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-5-{[(2E)-4-methyl-2-penten-1-yl]amino}-N-[(1-methyl-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.968829
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.359633
• LogD (pH = 7.4): 1.2809854
• Log P: 2.4912932
• 摩尔折射率: 135.2432 cm^3
• 极化性: 51.434074 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: 3.79
• LOG S: -5.39
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8