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

• ChemBase ID: 683169
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(c3nn(nn3)C)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnn(n1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O3S/c1-21-19-14(18-20-21)11-4-3-5-13(10-11)17-15(23)16-12-6-8-22(9-7-12)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H2,16,17,23)
• InChIKey: LREBUYNDEDEDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.45940584
• LogD (pH = 7.4): 0.4594052
• Log P: 0.45940587
• Molar Refractivity: 120.3959 cm^3
• Polarizability: 37.32418 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: 0.74
• LOG S: -2.6
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 3