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

• ChemBase编号: 459317
• 分子式: C25H40N4O3S
• 平均质量: 476.6751
• 单一同位素质量: 476.28211216
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCC1CC=CCC1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCC2CCC=CC2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C25H40N4O3S/c1-25(2,3)28-33(31,32)23-14-21(24(30)27-17-20-11-8-12-29(4)18-20)13-22(15-23)26-16-19-9-6-5-7-10-19/h5-6,13-15,19-20,26,28H,7-12,16-18H2,1-4H3,(H,27,30)
• InChIKey: FKMZUGRADZPTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.97067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.45810193
• LogD (pH = 7.4): 1.183745
• Log P: 2.3943067
• 摩尔折射率: 138.119 cm^3
• 极化性: 52.548088 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: 4.05
• LOG S: -5.21
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8