1-(oxolane-2-carbonyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase ID: 444686
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C18H21N5O3/c24-17(15-13-23(20-19-15)14-5-2-1-3-6-14)21-8-10-22(11-9-21)18(25)16-7-4-12-26-16/h1-3,5-6,13,16H,4,7-12H2
• InChIKey: BXXJRIPVVHTNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazine
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(tetrahydro-2-furanylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.929195
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8796773
• LogD (pH = 7.4): 0.87967736
• Log P: 0.87967736
• Molar Refractivity: 95.3375 cm^3
• Polarizability: 36.42483 Å^3
• Polar Surface Area: 80.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -1.01
• LOG S: -2.24
• Polar Surface Area: 80.56 Å^2