1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 565687
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c26-20(19-16-25(22-21-19)15-18-7-4-13-27-18)24-10-8-23(9-11-24)12-14-28-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
• InChIKey: VHHCUBZYPKNPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6567998
• LogD (pH = 7.4): 1.571768
• Log P: 1.613831
• Molar Refractivity: 116.6752 cm^3
• Polarizability: 40.341812 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.45
• LOG S: -2.16
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7