1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 488428
• Molecular Formular: C23H31N7O2S
• Molecular Mass: 469.60294
• Monoisotopic Mass: 469.22599427
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2[nH]c(nn2)c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C23H31N7O2S/c1-29(2)33(31,32)28-20-8-10-21(11-9-20)30-16-13-19(14-17-30)24-15-12-22-25-23(27-26-22)18-6-4-3-5-7-18/h3-11,19,24,28H,12-17H2,1-2H3,(H,25,26,27)
• InChIKey: QTLZSLVSZGCUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• Synonyms: N,N-dimethyl-N'-[4-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482897
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.160158
• LogD (pH = 7.4): -1.209836
• Log P: 0.68224573
• Molar Refractivity: 142.8059 cm^3
• Polarizability: 51.385426 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.68
• LOG S: -5.77
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 7