3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 559400
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: n1(nnnc1C)c1cc(NC(=O)NC2CCN(S(=O)(=O)C)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O3S/c1-11-18-19-20-22(11)14-5-3-4-13(10-14)17-15(23)16-12-6-8-21(9-7-12)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H2,16,17,23)
• InChIKey: GFVQGQSMLIUXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.98968524
• LogD (pH = 7.4): -0.9896855
• Log P: -0.98968494
• Molar Refractivity: 99.1933 cm^3
• Polarizability: 37.324154 Å^3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 3