1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine

• ChemBase ID: 557211
• Molecular Formular: C23H35N7O2S
• Molecular Mass: 473.6347
• Monoisotopic Mass: 473.2572944
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC3CN(c4ncccn4)CCC3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C23H35N7O2S/c1-28(2)33(31,32)27-21-6-8-22(9-7-21)29-15-10-20(11-16-29)26-17-19-5-3-14-30(18-19)23-24-12-4-13-25-23/h4,6-9,12-13,19-20,26-27H,3,5,10-11,14-18H2,1-2H3
• InChIKey: JTUKIFWSIFRGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058669
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.0008483
• LogD (pH = 7.4): -1.5582104
• Log P: 1.2648443
• Molar Refractivity: 133.1734 cm^3
• Polarizability: 51.256794 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -5.76
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 6