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

• ChemBase ID: 324190
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(ncnc1)c1cc(NC(=O)NC2CCN(Cc3cnccc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N7O/c28-20(25-18-4-1-5-19(11-18)27-15-22-14-23-27)24-17-6-9-26(10-7-17)13-16-3-2-8-21-12-16/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2,(H2,24,25,28)
• InChIKey: AVFKTONNXINXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3601933
• LogD (pH = 7.4): 0.39408457
• Log P: 1.0339924
• Molar Refractivity: 109.937 cm^3
• Polarizability: 41.233727 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -1.29
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5