1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 592103
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1c(nn(c1CC)C)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-3-16-20-17(22-23(16)2)21-18(25)19-15-9-11-24(12-10-15)13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H2,19,21,22,25)
• InChIKey: HQFLHFRVIJXAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85537046
• LogD (pH = 7.4): 0.87654465
• Log P: 2.096093
• Molar Refractivity: 111.6492 cm^3
• Polarizability: 37.24093 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.72
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5