1-[1-(2-phenoxyacetyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 547528
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)C1CN(C(=O)COc2ccccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C19H25N5O3/c1-14(2)20-19(26)17-12-24(22-21-17)15-7-6-10-23(11-15)18(25)13-27-16-8-4-3-5-9-16/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,20,26)
• InChIKey: MJUIQEHUSOPGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenoxyacetyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(2-phenoxyacetyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(phenoxyacetyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4817864
• LogD (pH = 7.4): 1.4817728
• Log P: 1.4817866
• Molar Refractivity: 111.5525 cm^3
• Polarizability: 38.31086 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.9
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5