3-(tert-butylsulfamoyl)-5-{[(4-fluorophenyl)methyl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase ID: 489530
• Molecular Formular: C25H35FN4O3S
• Molecular Mass: 490.6338032
• Monoisotopic Mass: 490.24139022
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCc1ccc(F)cc1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCc2ccc(cc2)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)28-16-19-6-5-11-30(4)17-19)12-22(14-23)27-15-18-7-9-21(26)10-8-18/h7-10,12-14,19,27,29H,5-6,11,15-17H2,1-4H3,(H,28,31)
• InChIKey: LTVVHDIYUZRSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)-5-{[(4-fluorophenyl)methyl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)-5-{[(4-fluorophenyl)methyl]amino}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• Synonyms: 3-[(tert-butylamino)sulfonyl]-5-[(4-fluorobenzyl)amino]-N-[(1-methyl-3-piperidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968535
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34166738
• LogD (pH = 7.4): 1.2987092
• Log P: 2.5089757
• Molar Refractivity: 136.0864 cm^3
• Polarizability: 51.734016 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.48
• LOG S: -5.36
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8