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

• ChemBase编号: 395685
• 分子式: C24H40N4O3S
• 平均质量: 464.6644
• 单一同位素质量: 464.28211216
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCC2CN(CCC2)C)c1)NC1CCCCC1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NC2CCCCC2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H40N4O3S/c1-24(2,3)27-32(30,31)22-14-19(13-21(15-22)26-20-10-6-5-7-11-20)23(29)25-16-18-9-8-12-28(4)17-18/h13-15,18,20,26-27H,5-12,16-17H2,1-4H3,(H,25,29)
• InChIKey: MKZFLBGCZTYDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41074738
• LogD (pH = 7.4): 1.2307498
• Log P: 2.4411154
• 摩尔折射率: 132.2716 cm^3
• 极化性: 50.950943 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.92
• LOG S: -4.64
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7