N-[3-(methylsulfamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 461118
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(c3ncncc3)CCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H21N5O3S/c1-18-26(24,25)15-6-2-5-14(10-15)21-17(23)22-9-3-4-13(11-22)16-7-8-19-12-20-16/h2,5-8,10,12-13,18H,3-4,9,11H2,1H3,(H,21,23)
• InChIKey: CAYSDZWPKBUYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-{3-[(methylamino)sulfonyl]phenyl}-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7879009
• LogD (pH = 7.4): 0.78704274
• Log P: 0.7879391
• Molar Refractivity: 99.3437 cm^3
• Polarizability: 37.949955 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.76
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 3