3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 743115
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2ccc(n3ncnc3)cc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncn1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-26(24,25)21-8-2-3-13(10-21)9-18-16(23)20-14-4-6-15(7-5-14)22-12-17-11-19-22/h4-7,11-13H,2-3,8-10H2,1H3,(H2,18,20,23)
• InChIKey: HRSITQKJHSFFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24881552
• LogD (pH = 7.4): -0.24871892
• Log P: -0.24871767
• Molar Refractivity: 100.0727 cm^3
• Polarizability: 38.223827 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.43
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4