1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 740343
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-15(11-24-14-19-13-20-24)21-18(25)22-17-8-4-3-7-16(17)12-23-9-5-2-6-10-23/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,21,22,25)
• InChIKey: GFUDVQWKAFOWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94573003
• LogD (pH = 7.4): 0.81870896
• Log P: 1.8524859
• Molar Refractivity: 111.7644 cm^3
• Polarizability: 37.39099 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.74
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6